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]+ 415.32068 207.4
[M+Na]+ 437.30262 208.9
[M-H]- 413.30612 207.7
[M+NH4]+ 432.34722 224.9
[M+K]+ 453.27656 202.7
[M+H-H2O]+ 397.31066 202.2
[M+HCOO]- 459.31160 209.7
[M+CH3COO]- 473.32725 228.2
[M+Na-2H]- 435.28807 200.3
[M]+ 414.31285 200.1
[M]- 414.31395 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.