CID 72201069

Thiopeptin a4

Structural Information

Molecular Formula
C68H82N18O16S6
SMILES
C/C=C\1/C2=N[C@H](CS2)C(=O)NC(C3=NC(=CS3)C(=S)NC4C(OC(=O)C5=NC6=C(C=C[C@H]([C@@H]6O)NC(C(=O)NC(C(=O)NC(=C)C(=O)N[C@H](C(=O)NC7(CC[C@@H](N[C@@H]7C8=CSC4=N8)C9=NC(=CS9)C(=O)NC(=C)C(=O)N)C2=NC(=CS2)C(=O)NC(C(=O)N1)C(C)O)C)C)C(C)C)C(=C5)C(C)O)C)C(C)(C(C)O)O
InChI
InChI=1S/C68H82N18O16S6/c1-13-35-61-79-41(21-104-61)57(97)85-50(67(12,101)32(11)89)64-81-43(23-107-64)60(103)84-46-31(10)102-65(100)38-18-34(29(8)87)33-14-15-36(48(90)47(33)75-38)74-44(24(2)3)58(98)73-27(6)53(93)71-26(5)52(92)72-28(7)54(94)86-68(66-82-42(22-108-66)56(96)83-45(30(9)88)59(99)77-35)17-16-37(76-49(68)39-19-106-63(46)78-39)62-80-40(20-105-62)55(95)70-25(4)51(69)91/h13-15,18-20,22-24,27-32,36-37,41,44-46,48-50,74,76,87-90,101H,4-5,16-17,21H2,1-3,6-12H3,(H2,69,91)(H,70,95)(H,71,93)(H,72,92)(H,73,98)(H,77,99)(H,83,96)(H,84,103)(H,85,97)(H,86,94)/b35-13-/t27?,28-,29?,30?,31?,32?,36+,37+,41+,44?,45?,46?,48-,49+,50?,67?,68?/m0/s1
InChIKey
VMKSXBAZNFWPIJ-WIHKEONCSA-N
Compound name
N-(3-amino-3-oxoprop-1-en-2-yl)-2-[(11Z,15S,35R,46S,51R,53S,59S)-18-(2,3-dihydroxybutan-2-yl)-11-ethylidene-59-hydroxy-8,31-bis(1-hydroxyethyl)-26,40,46-trimethyl-43-methylidene-6,9,16,28,38,41,44,47-octaoxo-37-propan-2-yl-23-sulfanylidene-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecazanonacyclo[23.23.9.329,35.12,5.112,15.119,22.154,57.01,53.032,60]tetrahexaconta-2(64),4,12(63),19(62),21,29(61),30,32(60),33,54,57-undecaen-51-yl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1598.448 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1599.4553 256.1
[M+Na]+ 1621.4372 268.9
[M-H]- 1597.4407 252.2
[M+NH4]+ 1616.4818 259.3
[M+K]+ 1637.4112 254.5
[M+H-H2O]+ 1581.4453 242.6
[M+HCOO]- 1643.4462 259.9
[M+CH3COO]- 1657.4619 261.7
[M+Na-2H]- 1619.4227 255.6
[M]+ 1598.4475 283.9
[M]- 1598.4485 283.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe