CID 20561563

(3s,8s,9s,10r,13r,14s,17r)-10,13-dimethyl-17-((r)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-yl (16-methylheptadecyl) carbonate

Structural Information

Molecular Formula
C46H82O3
SMILES
CC(C)CCCCCCCCCCCCCCCOC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCCC(C)C)C)C
InChI
InChI=1S/C46H82O3/c1-35(2)22-19-17-15-13-11-9-8-10-12-14-16-18-20-33-48-44(47)49-39-29-31-45(6)38(34-39)25-26-40-42-28-27-41(37(5)24-21-23-36(3)4)46(42,7)32-30-43(40)45/h25,35-37,39-43H,8-24,26-34H2,1-7H3
InChIKey
VKDIIYWKXJGBIA-UHFFFAOYSA-N
Compound name
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 16-methylheptadecyl carbonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

50
Patents

682.6264 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.63368 285.9
[M+Na]+ 705.61562 287.8
[M+NH4]+ 700.66022 293.1
[M+K]+ 721.58956 275.9
[M-H]- 681.61912 286.1
[M+Na-2H]- 703.60107 280.7
[M]+ 682.62585 286.1
[M]- 682.62695 286.1
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.