CID 5904709

Nsc641453

Structural Information

Molecular Formula
C60H104
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CC/C=C/CCC5CCC6(C(C5)CCC7C6CCC8(C7CCC8C(C)CCCC(C)C)C)C)C)C
InChI
InChI=1S/C60H104/c1-41(2)17-15-19-43(5)51-27-29-53-49-25-23-47-39-45(31-35-57(47,7)55(49)33-37-59(51,53)9)21-13-11-12-14-22-46-32-36-58(8)48(40-46)24-26-50-54-30-28-52(44(6)20-16-18-42(3)4)60(54,10)38-34-56(50)58/h11-12,41-56H,13-40H2,1-10H3/b12-11+
InChIKey
MHFMQRIQPWTXGX-VAWYXSNFSA-N
Compound name
3-[(E)-6-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]hex-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.8138 Da
Monoisotopic Mass

23.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.82108 312.5
[M+Na]+ 847.80302 300.4
[M-H]- 823.80652 310.3
[M+NH4]+ 842.84762 319.5
[M+K]+ 863.77696 287.4
[M+H-H2O]+ 807.81106 297.4
[M+HCOO]- 869.81200 291.4
[M+CH3COO]- 883.82765 303.2
[M+Na-2H]- 845.78847 284.0
[M]+ 824.81325 294.6
[M]- 824.81435 294.6
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.