CID 3009707

Chembl407122

Structural Information

Molecular Formula
C50H80N8O14S
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H](CNC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H](CC4=CC=C(C=C4)O)O)[C@@H](CC(=S)N)O)O)O
InChI
InChI=1S/C50H80N8O14S/c1-5-27(2)20-28(3)12-10-8-6-7-9-11-13-40(66)53-34-22-32(61)25-52-48(70)44-36(63)18-19-57(44)50(72)43(38(65)24-39(51)73)56-47(69)42(37(64)21-30-14-16-31(60)17-15-30)55-46(68)35-23-33(62)26-58(35)49(71)41(29(4)59)54-45(34)67/h14-17,27-29,32-38,41-44,59-65H,5-13,18-26H2,1-4H3,(H2,51,73)(H,52,70)(H,53,66)(H,54,67)(H,55,68)(H,56,69)/t27?,28?,29-,32-,33-,34+,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1
InChIKey
XQVXYDFPILHABE-IQTRWBIESA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-3-amino-1-hydroxy-3-sulfanylidenepropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.5515 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5588 307.5
[M+Na]+ 1071.5407 309.2
[M-H]- 1047.5442 300.7
[M+NH4]+ 1066.5853 305.4
[M+K]+ 1087.5147 296.3
[M+H-H2O]+ 1031.5488 277.6
[M+HCOO]- 1093.5497 305.2
[M+CH3COO]- 1107.5654 307.2
[M+Na-2H]- 1069.5262 313.3
[M]+ 1048.5510 319.7
[M]- 1048.5520 319.7
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.