CID 171120128

Ehrensteroid e

Structural Information

Molecular Formula
C29H50O4
SMILES
C[C@H](/C=C(\C)/[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI
InChI=1S/C29H50O4/c1-17(19(3)26(4,5)32)14-18(2)22-8-9-23-21-15-25(31)29(33)16-20(30)10-13-28(29,7)24(21)11-12-27(22,23)6/h14,18-25,30-33H,8-13,15-16H2,1-7H3/b17-14+/t18-,19+,20+,21+,22-,23+,24+,25-,27-,28-,29+/m1/s1
InChIKey
RMWROBDBQYQJQQ-OBESSMPSSA-N
Compound name
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-6-hydroxy-4,5,6-trimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.3709 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.37818 219.5
[M+Na]+ 485.36012 219.7
[M-H]- 461.36362 216.5
[M+NH4]+ 480.40472 235.9
[M+K]+ 501.33406 214.4
[M+H-H2O]+ 445.36816 216.8
[M+HCOO]- 507.36910 215.0
[M+CH3COO]- 521.38475 232.7
[M+Na-2H]- 483.34557 213.6
[M]+ 462.37035 210.7
[M]- 462.37145 210.7
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.