CID 101659638

[(3s,5s,8s,9s,10r,13s,14s,17r)-17-[(2s,3r,4r,5s)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate

Structural Information

Molecular Formula
C42H74O5
SMILES
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC(=O)[C@H]2C1)CC[C@@H]4[C@H](C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O)C)C
InChI
InChI=1S/C42H74O5/c1-8-9-10-11-12-13-14-15-16-17-18-19-38(44)47-31-22-24-42(7)35-23-25-41(6)33(30(5)40(46)39(45)29(4)28(2)3)20-21-34(41)32(35)27-37(43)36(42)26-31/h28-36,39-40,45-46H,8-27H2,1-7H3/t29-,30-,31-,32-,33+,34-,35-,36+,39+,40+,41+,42+/m0/s1
InChIKey
QHXCSFDQHIRPOP-LSSAKDNRSA-N
Compound name
[(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.55365 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.56093 273.5
[M+Na]+ 681.54287 265.9
[M-H]- 657.54637 269.4
[M+NH4]+ 676.58747 280.0
[M+K]+ 697.51681 261.0
[M+H-H2O]+ 641.55091 268.0
[M+HCOO]- 703.55185 266.1
[M+CH3COO]- 717.56750 276.7
[M+Na-2H]- 679.52832 256.4
[M]+ 658.55310 270.5
[M]- 658.55420 270.5
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

No patent data available for this compound.