CID 129902496

(3s,10s,13r)-17-(4-hydroxy-4-isopropyl-1-methyl-hex-5-enyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

Molecular Formula
C29H48O2
SMILES
CC(C)C(CCC(C)C1CCC2[C@@]1(CC=C3C2CCC4[C@@]3(CC[C@@H](C4)O)C)C)(C=C)O
InChI
InChI=1S/C29H48O2/c1-7-29(31,19(2)3)17-12-20(4)24-10-11-25-23-9-8-21-18-22(30)13-15-27(21,5)26(23)14-16-28(24,25)6/h7,14,19-25,30-31H,1,8-13,15-18H2,2-6H3/t20?,21?,22-,23?,24?,25?,27-,28+,29?/m0/s1
InChIKey
BRRGGMNLLHHDAY-ZHPAAWCKSA-N
Compound name
(3S,10S,13R)-17-(5-hydroxy-5-propan-2-ylhept-6-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.36542 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.37270 215.0
[M+Na]+ 451.35464 215.3
[M-H]- 427.35814 214.7
[M+NH4]+ 446.39924 232.0
[M+K]+ 467.32858 208.6
[M+H-H2O]+ 411.36268 209.6
[M+HCOO]- 473.36362 215.8
[M+CH3COO]- 487.37927 230.7
[M+Na-2H]- 449.34009 209.6
[M]+ 428.36487 207.4
[M]- 428.36597 207.4
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.