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

1619
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 303.2
[M+Na]+ 821.67822 303.7
[M+NH4]+ 816.72282 314.7
[M+K]+ 837.65216 291.2
[M-H]- 797.68172 306.2
[M+Na-2H]- 819.66367 297.0
[M]+ 798.68845 304.3
[M]- 798.68955 304.3
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.