CID 499712

Nsc701805

Structural Information

Molecular Formula
C47H66O6
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CCC=C(C5=CC(=C(C=C5)OC)C(=O)O)C6=CC(=C(C=C6)OC)C(=O)O)C)C
InChI
InChI=1S/C47H66O6/c1-29(2)10-8-11-30(3)39-18-19-40-36-17-16-34-26-31(22-24-46(34,4)41(36)23-25-47(39,40)5)12-9-13-35(32-14-20-42(52-6)37(27-32)44(48)49)33-15-21-43(53-7)38(28-33)45(50)51/h13-15,20-21,27-31,34,36,39-41H,8-12,16-19,22-26H2,1-7H3,(H,48,49)(H,50,51)
InChIKey
UZABHMIAJNJZOO-UHFFFAOYSA-N
Compound name
5-[1-(3-carboxy-4-methoxyphenyl)-4-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]but-1-enyl]-2-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.48596 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.49324 280.9
[M+Na]+ 749.47518 275.4
[M-H]- 725.47868 284.2
[M+NH4]+ 744.51978 283.6
[M+K]+ 765.44912 270.6
[M+H-H2O]+ 709.48322 271.0
[M+HCOO]- 771.48416 275.4
[M+CH3COO]- 785.49981 287.8
[M+Na-2H]- 747.46063 265.0
[M]+ 726.48541 276.5
[M]- 726.48651 276.5
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.