CID 3009700

Chembl413949

Structural Information

Molecular Formula
C51H81N7O16
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(=O)OC)O)O)O
InChI
InChI=1S/C51H81N7O16/c1-6-28(2)21-29(3)13-11-9-7-8-10-12-14-40(66)53-35-23-33(61)26-52-49(71)45-37(63)19-20-57(45)51(73)44(39(65)25-41(67)74-5)56-48(70)43(38(64)22-31-15-17-32(60)18-16-31)55-47(69)36-24-34(62)27-58(36)50(72)42(30(4)59)54-46(35)68/h15-18,28-30,33-39,42-45,59-65H,6-14,19-27H2,1-5H3,(H,52,71)(H,53,66)(H,54,68)(H,55,69)(H,56,70)/t28?,29?,30-,33-,34-,35+,36+,37+,38-,39-,42+,43+,44+,45+/m1/s1
InChIKey
FAXUBJIASJDLDO-COYNLKTFSA-N
Compound name
methyl (3R)-3-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-18-(10,12-dimethyltetradecanoylamino)-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-3-yl]-3-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1047.574 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1048.5813 307.8
[M+Na]+ 1070.5632 307.3
[M-H]- 1046.5667 300.4
[M+NH4]+ 1065.6078 304.3
[M+K]+ 1086.5372 293.6
[M+H-H2O]+ 1030.5713 277.0
[M+HCOO]- 1092.5722 304.3
[M+CH3COO]- 1106.5879 306.4
[M+Na-2H]- 1068.5487 310.6
[M]+ 1047.5735 312.4
[M]- 1047.5745 312.4
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.