CID 112458

61922-29-0

Structural Information

Molecular Formula
C36H62O3
SMILES
CCCCC(CC)COC(=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/C36H62O3/c1-8-10-14-27(9-2)24-38-34(37)39-29-19-21-35(6)28(23-29)15-16-30-32-18-17-31(26(5)13-11-12-25(3)4)36(32,7)22-20-33(30)35/h15,25-27,29-33H,8-14,16-24H2,1-7H3/t26-,27?,29+,30+,31-,32+,33+,35+,36-/m1/s1
InChIKey
VVOYNPVJLBAMPC-MSRDKCBUSA-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] 2-ethylhexyl carbonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

542.4699 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.47718 248.4
[M+Na]+ 565.45912 245.0
[M-H]- 541.46262 248.8
[M+NH4]+ 560.50372 261.4
[M+K]+ 581.43306 239.6
[M+H-H2O]+ 525.46716 240.7
[M+HCOO]- 587.46810 249.1
[M+CH3COO]- 601.48375 257.0
[M+Na-2H]- 563.44457 236.5
[M]+ 542.46935 246.5
[M]- 542.47045 246.5
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

patents stripe