CID 101953

1062-96-0

Structural Information

Molecular Formula
C33H56O2
SMILES
CCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
InChI
InChI=1S/C33H56O2/c1-7-8-9-13-31(34)35-26-18-20-32(5)25(22-26)14-15-27-29-17-16-28(24(4)12-10-11-23(2)3)33(29,6)21-19-30(27)32/h14,23-24,26-30H,7-13,15-22H2,1-6H3/t24-,26+,27+,28-,29+,30+,32+,33-/m1/s1
InChIKey
FPBODWXATDKICU-FLFWOSPYSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

632
Patents

484.42804 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.43532 231.0
[M+Na]+ 507.41726 236.6
[M+NH4]+ 502.46186 241.3
[M+K]+ 523.39120 226.1
[M-H]- 483.42076 232.7
[M+Na-2H]- 505.40271 229.6
[M]+ 484.42749 232.4
[M]- 484.42859 232.4
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

patents stripe