CID 91828283

1246298-64-5

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](CCC[C@@H](C)C(=O)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/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h15-17,19-22,24,28H,5-14H2,1-4H3,(H,30,31)/t16-,17-,19+,20-,21+,22+,24+,26+,27-/m1/s1
InChIKey
QOEPZHFZXUROGV-BXDHRDAUSA-N
Compound name
(2R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

430.30832 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 210.1
[M+Na]+ 453.29754 211.3
[M-H]- 429.30104 210.2
[M+NH4]+ 448.34214 226.8
[M+K]+ 469.27148 205.9
[M+H-H2O]+ 413.30558 204.8
[M+HCOO]- 475.30652 212.5
[M+CH3COO]- 489.32217 230.4
[M+Na-2H]- 451.28299 203.4
[M]+ 430.30777 204.3
[M]- 430.30887 204.3
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.