CID 163116468

(8s,9s,10r,13s,14s,17s)-17-[(2r,3r)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

Structural Information

Molecular Formula
C27H42O3
SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)O)O
InChI
InChI=1S/C27H42O3/c1-17(2)6-11-24(29)27(5,30)23-10-9-21-20-8-7-18-16-19(28)12-14-25(18,3)22(20)13-15-26(21,23)4/h12,14,16-17,20-24,29-30H,6-11,13,15H2,1-5H3/t20-,21-,22-,23-,24+,25-,26-,27+/m0/s1
InChIKey
ZZMRDTYTBABIOX-ITWQDKSZSA-N
Compound name
(8S,9S,10R,13S,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3134 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.32068 208.3
[M+Na]+ 437.30262 210.3
[M-H]- 413.30612 208.9
[M+NH4]+ 432.34722 225.9
[M+K]+ 453.27656 204.6
[M+H-H2O]+ 397.31066 203.1
[M+HCOO]- 459.31160 211.5
[M+CH3COO]- 473.32725 226.7
[M+Na-2H]- 435.28807 205.2
[M]+ 414.31285 203.1
[M]- 414.31395 203.1
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.