CID 393535

Nsc695590

Structural Information

Molecular Formula
C39H41ClN8O10
SMILES
CC(C(=O)NC1=CC2=C(C(CN2C(=O)C3=CC4=CC(=C(C(=C4N3)OC)OC)OC)CCl)C5=CC=CC=C51)NC6=C(C=C(C=C6[N+](=O)[O-])C(=O)NCCN(C)C)[N+](=O)[O-]
InChI
InChI=1S/C39H41ClN8O10/c1-20(42-34-29(47(52)53)14-22(15-30(34)48(54)55)38(50)41-11-12-45(2)3)37(49)44-26-17-28-32(25-10-8-7-9-24(25)26)23(18-40)19-46(28)39(51)27-13-21-16-31(56-4)35(57-5)36(58-6)33(21)43-27/h7-10,13-17,20,23,42-43H,11-12,18-19H2,1-6H3,(H,41,50)(H,44,49)
InChIKey
KHWHDYUTJNRFFI-UHFFFAOYSA-N
Compound name
4-[[1-[[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]amino]-1-oxopropan-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

816.2634 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.27068 241.2
[M+Na]+ 839.25262 248.9
[M-H]- 815.25612 247.5
[M+NH4]+ 834.29722 249.1
[M+K]+ 855.22656 246.8
[M+H-H2O]+ 799.26066 228.1
[M+HCOO]- 861.26160 250.2
[M+CH3COO]- 875.27725 294.4
[M+Na-2H]- 837.23807 280.7
[M]+ 816.26285 302.1
[M]- 816.26395 302.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.