CID 16130605

(2r)-2-hydroxy-3-[[2-[[hydroxy(phenyl)methyl]-isopropyl-(methoxymethyl)-methyl-[2-(methylamino)-2-oxo-ethyl]-tetraoxo-[?]yl]thiazole-4-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C51H49N13O11S6
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)COC)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C(=O)NC[C@H](C(=O)O)O)C8=NC(=CS8)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C9=CC=CC=C9)O)C(C)C
InChI
InChI=1S/C51H49N13O11S6/c1-21(2)35-50-64-38(32(81-50)16-75-5)43(71)54-15-34(67)61-39(40(68)23-9-7-6-8-10-23)49-60-30(20-79-49)47-57-27(17-77-47)37-24(11-12-25(55-37)46-59-28(18-78-46)41(69)53-14-31(65)51(73)74)45-58-29(19-76-45)42(70)56-26(13-33(66)52-4)48-63-36(22(3)80-48)44(72)62-35/h6-12,17-21,26,31,35,39-40,65,68H,13-16H2,1-5H3,(H,52,66)(H,53,69)(H,54,71)(H,56,70)(H,61,67)(H,62,72)(H,73,74)/t26?,31-,35?,39?,40?/m1/s1
InChIKey
IFFYQDWYQYRAFJ-CIEAJLOTSA-N
Compound name
(2R)-2-hydroxy-3-[[2-[35-[hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1211.1998 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1212.2071 243.7
[M+Na]+ 1234.1890 260.5
[M-H]- 1210.1925 243.6
[M+NH4]+ 1229.2336 250.1
[M+K]+ 1250.1630 250.3
[M+H-H2O]+ 1194.1971 230.2
[M+HCOO]- 1256.1980 250.9
[M+CH3COO]- 1270.2137 253.2
[M+Na-2H]- 1232.1745 238.4
[M]+ 1211.1993 286.2
[M]- 1211.2003 286.2
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

No patent data available for this compound.