CID 52931399

Theonellasterol e

Structural Information

Molecular Formula
C30H50O3
SMILES
CC[C@@H](CC[C@@H](C)[C@H]1C[C@H](C2=C3CC[C@H]4C(=C)[C@H](CC[C@@]4([C@]3(CC[C@]12C)O)C)O)O)C(C)C
InChI
InChI=1S/C30H50O3/c1-8-21(18(2)3)10-9-19(4)24-17-26(32)27-23-12-11-22-20(5)25(31)13-14-29(22,7)30(23,33)16-15-28(24,27)6/h18-19,21-22,24-26,31-33H,5,8-17H2,1-4,6-7H3/t19-,21+,22+,24-,25+,26-,28-,29+,30-/m1/s1
InChIKey
HPZBDDHCFKNLRL-ZHBWMGNPSA-N
Compound name
(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,9,15-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.376 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 219.3
[M+Na]+ 481.36522 220.9
[M-H]- 457.36872 218.1
[M+NH4]+ 476.40982 236.7
[M+K]+ 497.33916 214.3
[M+H-H2O]+ 441.37326 214.9
[M+HCOO]- 503.37420 218.7
[M+CH3COO]- 517.38985 236.3
[M+Na-2H]- 479.35067 211.3
[M]+ 458.37545 212.9
[M]- 458.37655 212.9
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.