CID 16130629

Ge2270 d2

Structural Information

Molecular Formula
C55H53N15O10S6
SMILES
CC1=C2C(=O)NC(C3=NC(=C(S3)CO)C(=O)NCC(=O)NC(C4=NC(=CS4)C5=NC(=CS5)C6=C(C=CC(=N6)C7=NC(=CS7)C8=NC(CO8)C(=O)N9CCCC9C(=O)N)C3=NC(=CS3)C(=O)NC(C(=N2)S1)CC(=O)NC)C(C1=CC=CC=C1)O)C(C)C
InChI
InChI=1S/C55H53N15O10S6/c1-23(2)38-54-69-41(35(17-71)86-54)46(77)58-16-37(73)66-42(43(74)25-9-6-5-7-10-25)53-65-33(22-84-53)51-62-30(19-82-51)40-26(49-63-31(20-81-49)45(76)60-28(15-36(72)57-4)52-68-39(24(3)85-52)47(78)67-38)12-13-27(59-40)50-64-32(21-83-50)48-61-29(18-80-48)55(79)70-14-8-11-34(70)44(56)75/h5-7,9-10,12-13,19-23,28-29,34,38,42-43,71,74H,8,11,14-18H2,1-4H3,(H2,56,75)(H,57,72)(H,58,77)(H,60,76)(H,66,73)(H,67,78)
InChIKey
OKGFXSMHEYOSSF-UHFFFAOYSA-N
Compound name
1-[2-[2-[28-(hydroxymethyl)-35-[hydroxy(phenyl)methyl]-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-thiazol-4-yl]-4,5-dihydro-1,3-oxazole-4-carbonyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1275.2424 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1276.2497 228.9
[M+Na]+ 1298.2316 245.7
[M-H]- 1274.2351 228.8
[M+NH4]+ 1293.2762 235.5
[M+K]+ 1314.2056 239.4
[M+H-H2O]+ 1258.2397 218.5
[M+HCOO]- 1320.2406 236.5
[M+CH3COO]- 1334.2563 238.9
[M+Na-2H]- 1296.2171 223.1
[M]+ 1275.2419 268.4
[M]- 1275.2429 268.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe