CID 52931397

Theonellasterol d

Structural Information

Molecular Formula
C31H52O3
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)OC)C)O)O)C(C)C
InChI
InChI=1S/C31H52O3/c1-9-22(19(2)3)11-10-20(4)25-18-27(33)28-24-13-12-23-21(5)26(32)14-15-30(23,7)31(24,34-8)17-16-29(25,28)6/h19-20,22-23,25-27,32-33H,5,9-18H2,1-4,6-8H3/t20-,22+,23+,25-,26+,27-,29-,30+,31-/m1/s1
InChIKey
GAIYBUOCJZWXJP-BHOIPIFBSA-N
Compound name
(3S,5S,9S,10S,13R,15R,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-10,13-dimethyl-4-methylidene-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,15-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.39163 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.39891 222.8
[M+Na]+ 495.38085 224.3
[M-H]- 471.38435 222.8
[M+NH4]+ 490.42545 240.3
[M+K]+ 511.35479 218.3
[M+H-H2O]+ 455.38889 217.8
[M+HCOO]- 517.38983 223.4
[M+CH3COO]- 531.40548 241.2
[M+Na-2H]- 493.36630 214.7
[M]+ 472.39108 218.4
[M]- 472.39218 218.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.