CID 499611

Nsc688987

Structural Information

Molecular Formula
C45H64O6
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CCCC(C5=CC(=C(C=C5)O)C(=O)O)C6=CC(=C(C=C6)O)C(=O)O)C)C
InChI
InChI=1S/C45H64O6/c1-27(2)8-6-9-28(3)37-16-17-38-34-15-14-32-24-29(20-22-44(32,4)39(34)21-23-45(37,38)5)10-7-11-33(30-12-18-40(46)35(25-30)42(48)49)31-13-19-41(47)36(26-31)43(50)51/h12-13,18-19,25-29,32-34,37-39,46-47H,6-11,14-17,20-24H2,1-5H3,(H,48,49)(H,50,51)
InChIKey
JNZFXBCVZFTFRB-UHFFFAOYSA-N
Compound name
5-[1-(3-carboxy-4-hydroxyphenyl)-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]butyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.4703 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.47758 273.2
[M+Na]+ 723.45952 267.5
[M-H]- 699.46302 274.5
[M+NH4]+ 718.50412 275.8
[M+K]+ 739.43346 262.7
[M+H-H2O]+ 683.46756 264.6
[M+HCOO]- 745.46850 265.4
[M+CH3COO]- 759.48415 280.2
[M+Na-2H]- 721.44497 257.8
[M]+ 700.46975 266.0
[M]- 700.47085 266.0
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.