CID 3009702

Chembl412347

Structural Information

Molecular Formula
C50H78N8O14
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#N)O)O)O
InChI
InChI=1S/C50H78N8O14/c1-5-28(2)22-29(3)12-10-8-6-7-9-11-13-40(66)53-35-24-33(61)26-52-48(70)44-38(64)19-21-57(44)50(72)43(37(63)18-20-51)56-47(69)42(39(65)23-31-14-16-32(60)17-15-31)55-46(68)36-25-34(62)27-58(36)49(71)41(30(4)59)54-45(35)67/h14-17,28-30,33-39,41-44,59-65H,5-13,18-19,21-27H2,1-4H3,(H,52,70)(H,53,66)(H,54,67)(H,55,68)(H,56,69)/t28?,29?,30-,33-,34-,35+,36+,37-,38+,39-,41+,42+,43+,44+/m1/s1
InChIKey
PSKWLTSAHQXLES-KESYHRTFSA-N
Compound name
N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S)-3-[(1R)-2-cyano-1-hydroxyethyl]-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

1014.5637 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.5710 318.1
[M+Na]+ 1037.5529 316.9
[M-H]- 1013.5564 304.3
[M+NH4]+ 1032.5975 312.9
[M+K]+ 1053.5269 304.5
[M+H-H2O]+ 997.56096 288.3
[M+HCOO]- 1059.5619 312.7
[M+CH3COO]- 1073.5776 314.4
[M+Na-2H]- 1035.5384 318.7
[M]+ 1014.5632 321.0
[M]- 1014.5642 321.0
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.