PubChemLite - Nsc695585 (C33H29ClN4O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3CC(C4=C3C=C(C5=CC=CC=C54)NC(=O)OCC6=CC=C(C=C6)[N+](=O)[O-])CCl)OC)OC

InChI

InChI=1S/C33H29ClN4O8/c1-43-27-13-19-12-25(35-29(19)31(45-3)30(27)44-2)32(39)37-16-20(15-34)28-23-7-5-4-6-22(23)24(14-26(28)37)36-33(40)46-17-18-8-10-21(11-9-18)38(41)42/h4-14,20,35H,15-17H2,1-3H3,(H,36,40)

InChIKey

QBXGPDHONUGPPB-UHFFFAOYSA-N

Compound name

(4-nitrophenyl)methyl N-[1-(chloromethyl)-3-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl]carbamate

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]+	645.17468	249.2
[M+Na]+	667.15662	252.0
[M-H]-	643.16012	258.4
[M+NH4]+	662.20122	251.6
[M+K]+	683.13056	244.4
[M+H-H2O]+	627.16466	243.2
[M+HCOO]-	689.16560	259.8
[M+CH3COO]-	703.18125	261.0
[M+Na-2H]-	665.14207	249.0
[M]+	644.16685	257.3
[M]-	644.16795	257.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.17468

249.2

[M+Na]+

667.15662

252.0

[M-H]-

643.16012

258.4

[M+NH4]+

662.20122

251.6

[M+K]+

683.13056

244.4

[M+H-H2O]+

627.16466

243.2

[M+HCOO]-

689.16560

259.8

[M+CH3COO]-

703.18125

261.0

[M+Na-2H]-

665.14207

249.0

[M]+

644.16685

257.3

[M]-

644.16795

257.3

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

Nsc695585

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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