CID 124018578

(3s,8s,9s,10r,13r,14s,17r)-3-hydroxy-17-[(2r,5s)-5-hydroxy-6-methylhept-6-en-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one

Structural Information

Molecular Formula
C27H42O3
SMILES
C[C@H](CC[C@@H](C(=C)C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C27H42O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15,17,19-23,25,28-29H,1,6-14H2,2-5H3/t17-,19+,20-,21+,22+,23+,25+,26+,27-/m1/s1
InChIKey
FGDZNQRIWYSFIL-FATIZPNWSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-17-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.3134 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.320676 207.4
[M+Na]+ 437.302618 208.9
[M-H]- 413.306124 207.7
[M+NH4]+ 432.347223 224.9
[M+K]+ 453.276558 202.7
[M+H-H2O]+ 397.310660 202.2
[M+HCOO]- 459.311601 209.7
[M+CH3COO]- 473.327251 228.2
[M+Na-2H]- 435.288066 200.3
[M]+ 414.31285142 200.1
[M]- 414.31394858 200.1
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.