PubChemLite - 3-(cyclopropylphenylmethyl)-4-hydroxy-6-{[(3-{[(5-nitro(2-pyridyl))sulfonyl]amino}phenyl)methyl]propyl}pyran-2-one (C30H29N3O7S)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)[N+](=O)[O-])C3=CC(=C(C(=O)O3)C(C4CC4)C5=CC=CC=C5)O

InChI

InChI=1S/C30H29N3O7S/c1-2-20(26-17-25(34)29(30(35)40-26)28(22-11-12-22)21-8-4-3-5-9-21)15-19-7-6-10-23(16-19)32-41(38,39)27-14-13-24(18-31-27)33(36)37/h3-10,13-14,16-18,20,22,28,32,34H,2,11-12,15H2,1H3

InChIKey

OEVRQVCBYNRQKA-UHFFFAOYSA-N

Compound name

N-[3-[2-[5-[cyclopropyl(phenyl)methyl]-4-hydroxy-6-oxopyran-2-yl]butyl]phenyl]-5-nitropyridine-2-sulfonamide

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]+	576.17988	218.3
[M+Na]+	598.16182	220.5
[M-H]-	574.16532	230.6
[M+NH4]+	593.20642	212.1
[M+K]+	614.13576	212.0
[M+H-H2O]+	558.16986	211.5
[M+HCOO]-	620.17080	231.4
[M+CH3COO]-	634.18645	247.1
[M+Na-2H]-	596.14727	222.8
[M]+	575.17205	221.4
[M]-	575.17315	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.17988

218.3

[M+Na]+

598.16182

220.5

[M-H]-

574.16532

230.6

[M+NH4]+

593.20642

212.1

[M+K]+

614.13576

212.0

[M+H-H2O]+

558.16986

211.5

[M+HCOO]-

620.17080

231.4

[M+CH3COO]-

634.18645

247.1

[M+Na-2H]-

596.14727

222.8

[M]+

575.17205

221.4

[M]-

575.17315

221.4

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

3-(cyclopropylphenylmethyl)-4-hydroxy-6-{[(3-{[(5-nitro(2-pyridyl))sulfonyl]amino}phenyl)methyl]propyl}pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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