CID 112458

Einecs 263-323-8

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
1
Annotation Hits

0
References

8
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 244.9
[M+Na]+ 565.45912 249.1
[M+NH4]+ 560.50372 254.0
[M+K]+ 581.43306 239.3
[M-H]- 541.46262 245.8
[M+Na-2H]- 563.44457 242.2
[M]+ 542.46935 245.7
[M]- 542.47045 245.7
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