CID 112515

62637-94-9

Structural Information

Molecular Formula
C32H52O3
SMILES
CC=CCOC(=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/C32H52O3/c1-7-8-20-34-30(33)35-25-16-18-31(5)24(21-25)12-13-26-28-15-14-27(23(4)11-9-10-22(2)3)32(28,6)19-17-29(26)31/h7-8,12,22-23,25-29H,9-11,13-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,31+,32-/m1/s1
InChIKey
KSSQCJJMANBPQK-PTHRTHQKSA-N
Compound name
but-2-enyl [(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] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.39163 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.39891 230.4
[M+Na]+ 507.38085 229.6
[M-H]- 483.38435 231.9
[M+NH4]+ 502.42545 246.1
[M+K]+ 523.35479 223.8
[M+H-H2O]+ 467.38889 223.0
[M+HCOO]- 529.38983 233.9
[M+CH3COO]- 543.40548 243.7
[M+Na-2H]- 505.36630 221.7
[M]+ 484.39108 227.2
[M]- 484.39218 227.2
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.