CID 163115452

(3s,8r,9s,10r,13s,14s,16s,17z)-10,13-dimethyl-17-[(4r,5r)-4,5,6-trimethylheptan-2-ylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16-diol

Structural Information

Molecular Formula
C29H48O2
SMILES
C[C@H](C/C(=C/1\[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)/C)[C@H](C)C(C)C
InChI
InChI=1S/C29H48O2/c1-17(2)20(5)18(3)14-19(4)27-26(31)16-25-23-9-8-21-15-22(30)10-12-28(21,6)24(23)11-13-29(25,27)7/h8,17-18,20,22-26,30-31H,9-16H2,1-7H3/b27-19+/t18-,20-,22+,23-,24+,25+,26+,28+,29+/m1/s1
InChIKey
XRJWUIKTBDJYJM-ZNJJFGTESA-N
Compound name
(3S,8R,9S,10R,13S,14S,16S,17Z)-10,13-dimethyl-17-[(4R,5R)-4,5,6-trimethylheptan-2-ylidene]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.36542 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.37270 214.0
[M+Na]+ 451.35464 214.3
[M-H]- 427.35814 214.0
[M+NH4]+ 446.39924 231.1
[M+K]+ 467.32858 208.2
[M+H-H2O]+ 411.36268 208.9
[M+HCOO]- 473.36362 214.3
[M+CH3COO]- 487.37927 232.8
[M+Na-2H]- 449.34009 204.5
[M]+ 428.36487 205.8
[M]- 428.36597 205.8
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.