CID 171120129

Ehrensteroid f

Structural Information

Molecular Formula
C30H52O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3([C@@H](C[C@@H](C4)O)O)C)O)O)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C30H52O4/c1-16(2)18(4)28(6)15-24(28)17(3)21-8-9-22-20-13-26(33)30(34)14-19(31)12-25(32)29(30,7)23(20)10-11-27(21,22)5/h16-26,31-34H,8-15H2,1-7H3/t17-,18+,19-,20-,21+,22-,23-,24+,25+,26+,27+,28+,29-,30-/m0/s1
InChIKey
DUTCLUPBHBFYLZ-SXADYKHJSA-N
Compound name
(1R,3S,5R,6R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1S)-1-[(1R,2R)-2-methyl-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-1,3,5,6-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.38657 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.393846 212.4
[M+Na]+ 499.375788 215.7
[M-H]- 475.379294 213.6
[M+NH4]+ 494.420393 225.6
[M+K]+ 515.349728 211.9
[M+H-H2O]+ 459.383830 211.3
[M+HCOO]- 521.384771 207.9
[M+CH3COO]- 535.400421 238.1
[M+Na-2H]- 497.361236 205.8
[M]+ 476.38602142 209.0
[M]- 476.38711858 209.0
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.