PubChemLite - Nsc690388 (C30H32ClN4O6)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CC1=CC=C(C=C1)[N+](=O)[O-])C2=CC3=C(C=C2)C(CN3C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)CCl

InChI

InChI=1S/C30H31ClN4O6/c1-35(2,17-18-6-8-21(9-7-18)34(37)38)22-10-11-23-20(15-31)16-33(25(23)14-22)30(36)24-12-19-13-26(39-3)28(40-4)29(41-5)27(19)32-24/h6-14,20H,15-17H2,1-5H3/p+1

InChIKey

TVEMWUHYCGTRLW-UHFFFAOYSA-O

Compound name

[3-(chloromethyl)-1-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-2,3-dihydroindol-6-yl]-dimethyl-[(4-nitrophenyl)methyl]azanium

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	580.20833	244.8
[M+Na]+	602.19027	248.5
[M-H]-	578.19377	254.3
[M+NH4]+	597.23487	249.9
[M+K]+	618.16421	234.3
[M+H-H2O]+	562.19831	241.7
[M+HCOO]-	624.19925	256.6
[M+CH3COO]-	638.21490	245.2
[M+Na-2H]-	600.17572	248.0
[M]+	579.20050	250.6
[M]-	579.20160	250.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.20833

244.8

[M+Na]+

602.19027

248.5

[M-H]-

578.19377

254.3

[M+NH4]+

597.23487

249.9

[M+K]+

618.16421

234.3

[M+H-H2O]+

562.19831

241.7

[M+HCOO]-

624.19925

256.6

[M+CH3COO]-

638.21490

245.2

[M+Na-2H]-

600.17572

248.0

[M]+

579.20050

250.6

[M]-

579.20160

250.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc690388

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe