CID 122503

29331-39-3

Structural Information

Molecular Formula
C55H90O3
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CCC8C(C)CCCC(C)C)C)C)C)C
InChI
InChI=1S/C55H90O3/c1-35(2)13-11-15-37(5)45-21-23-47-43-19-17-39-33-41(25-29-52(39,7)49(43)27-31-54(45,47)9)57-51(56)58-42-26-30-53(8)40(34-42)18-20-44-48-24-22-46(38(6)16-12-14-36(3)4)55(48,10)32-28-50(44)53/h17-18,35-38,41-50H,11-16,19-34H2,1-10H3
InChIKey
JWXLCQHWBFHMOI-UHFFFAOYSA-N
Compound name
bis[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] carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2096
Patents

798.689 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.69628 300.5
[M+Na]+ 821.67822 291.4
[M-H]- 797.68172 300.6
[M+NH4]+ 816.72282 308.8
[M+K]+ 837.65216 282.8
[M+H-H2O]+ 781.68626 287.4
[M+HCOO]- 843.68720 283.3
[M+CH3COO]- 857.70285 293.9
[M+Na-2H]- 819.66367 277.6
[M]+ 798.68845 288.4
[M]- 798.68955 288.4
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.