CID 496404

Nsc688713

Structural Information

Molecular Formula
C34H39NO4
SMILES
CC1CC(=O)CC2C1(C3CCC4(C(C3CC2)CCC4OC(=O)C5=CC=CC6=C5NC7=CC=CC=C7C6=O)C)C
InChI
InChI=1S/C34H39NO4/c1-19-17-21(36)18-20-11-12-22-26-13-14-29(33(26,2)16-15-27(22)34(19,20)3)39-32(38)25-9-6-8-24-30(25)35-28-10-5-4-7-23(28)31(24)37/h4-10,19-20,22,26-27,29H,11-18H2,1-3H3,(H,35,37)
InChIKey
OVYKLSABRZTPLV-UHFFFAOYSA-N
Compound name
(1,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl) 9-oxo-10H-acridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.2879 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.29518 230.1
[M+Na]+ 548.27712 234.8
[M-H]- 524.28062 235.7
[M+NH4]+ 543.32172 243.0
[M+K]+ 564.25106 226.2
[M+H-H2O]+ 508.28516 216.6
[M+HCOO]- 570.28610 232.3
[M+CH3COO]- 584.30175 234.1
[M+Na-2H]- 546.26257 226.0
[M]+ 525.28735 224.3
[M]- 525.28845 224.3
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.