CID 393695

Nsc696129

Structural Information

Molecular Formula
C33H35ClN5O6
SMILES
CN1C(=CC=C1[N+](=O)[O-])C[N+](C)(C)C2=CC3=C(C(CN3C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)CCl)C6=CC=CC=C62
InChI
InChI=1S/C33H34ClN5O6/c1-36-21(11-12-28(36)38(41)42)18-39(2,3)26-15-25-29(23-10-8-7-9-22(23)26)20(16-34)17-37(25)33(40)24-13-19-14-27(43-4)31(44-5)32(45-6)30(19)35-24/h7-15,20H,16-18H2,1-6H3/p+1
InChIKey
JXLIAWMDERFVAR-UHFFFAOYSA-O
Compound name
[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]-dimethyl-[(1-methyl-5-nitropyrrol-2-yl)methyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.2276 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.23488 258.6
[M+Na]+ 655.21682 262.9
[M-H]- 631.22032 269.2
[M+NH4]+ 650.26142 263.1
[M+K]+ 671.19076 249.2
[M+H-H2O]+ 615.22486 255.9
[M+HCOO]- 677.22580 269.4
[M+CH3COO]- 691.24145 255.5
[M+Na-2H]- 653.20227 260.3
[M]+ 632.22705 267.0
[M]- 632.22815 267.0
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.