CID 91376

25279-63-4

Structural Information

Molecular Formula
C34H48N2O6
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C5=CC(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])C)C
InChI
InChI=1S/C34H48N2O6/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(13-15-33(24,4)31(28)14-16-34(29,30)5)42-32(37)23-17-25(35(38)39)20-26(18-23)36(40)41/h9,17-18,20-22,27-31H,6-8,10-16,19H2,1-5H3
InChIKey
HHGUYYDVBVJLCU-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] 3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

580.35126 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.35854 243.0
[M+Na]+ 603.34048 250.1
[M+NH4]+ 598.38508 251.2
[M+K]+ 619.31442 246.4
[M-H]- 579.34398 248.0
[M+Na-2H]- 601.32593 243.0
[M]+ 580.35071 245.2
[M]- 580.35181 245.2
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