PubChemLite - 1h-benzimidazole-2-sulfonamide, n-(3-(cyclopropyl (2,5-dihydro-4-hydroxy-2-oxo-5,5-dipropyl-2,5-dihydro-furan-3-yl)-methyl)-phenyl)- (C27H31N3O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(C(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=NC5=CC=CC=C5N4)O)CCC

InChI

InChI=1S/C27H31N3O5S/c1-3-14-27(15-4-2)24(31)23(25(32)35-27)22(17-12-13-17)18-8-7-9-19(16-18)30-36(33,34)26-28-20-10-5-6-11-21(20)29-26/h5-11,16-17,22,30-31H,3-4,12-15H2,1-2H3,(H,28,29)

InChIKey

LJUFJJHQBXHIFO-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,5-dipropylfuran-3-yl)methyl]phenyl]-1H-benzimidazole-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]+	510.20574	212.1
[M+Na]+	532.18768	220.4
[M-H]-	508.19118	222.1
[M+NH4]+	527.23228	215.6
[M+K]+	548.16162	214.7
[M+H-H2O]+	492.19572	206.9
[M+HCOO]-	554.19666	223.7
[M+CH3COO]-	568.21231	219.7
[M+Na-2H]-	530.17313	211.9
[M]+	509.19791	220.8
[M]-	509.19901	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.20574

212.1

[M+Na]+

532.18768

220.4

[M-H]-

508.19118

222.1

[M+NH4]+

527.23228

215.6

[M+K]+

548.16162

214.7

[M+H-H2O]+

492.19572

206.9

[M+HCOO]-

554.19666

223.7

[M+CH3COO]-

568.21231

219.7

[M+Na-2H]-

530.17313

211.9

[M]+

509.19791

220.8

[M]-

509.19901

220.8

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

1h-benzimidazole-2-sulfonamide, n-(3-(cyclopropyl (2,5-dihydro-4-hydroxy-2-oxo-5,5-dipropyl-2,5-dihydro-furan-3-yl)-methyl)-phenyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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