CID 171120458

Lobophysterol d

Structural Information

Molecular Formula
C30H52O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)O)C)[C@H]5C[C@]5(C)[C@H](C)C(C)C
InChI
InChI=1S/C30H52O4/c1-16(2)18(4)27(5)15-24(27)17(3)21-8-9-22-20-12-26(33)30(34)14-19(31)10-11-28(30,6)23(20)13-25(32)29(21,22)7/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
FQRVYQKVENRSNI-COZHLPQQSA-N
Compound name
(3S,5R,6R,8S,9S,10R,12S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-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-3,5,6,12-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.38657 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.39385 212.4
[M+Na]+ 499.37579 215.7
[M-H]- 475.37929 213.6
[M+NH4]+ 494.42039 225.6
[M+K]+ 515.34973 211.9
[M+H-H2O]+ 459.38383 211.3
[M+HCOO]- 521.38477 207.9
[M+CH3COO]- 535.40042 238.1
[M+Na-2H]- 497.36124 205.8
[M]+ 476.38602 209.0
[M]- 476.38712 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.