PubChemLite - Chembl381332 (C27H29N4O4P)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC5=CC=C(C=C5)P(=O)(O)O

InChI

InChI=1S/C27H29N4O4P/c1-19(2)15-16-29-23-8-4-3-7-22(23)28-26(29)18-31-25-10-6-5-9-24(25)30(27(31)32)17-20-11-13-21(14-12-20)36(33,34)35/h3-14,19H,15-18H2,1-2H3,(H2,33,34,35)

InChIKey

KEQZAGWWPFUXQZ-UHFFFAOYSA-N

Compound name

[4-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]phenyl]phosphonic acid

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]+	505.19994	224.9
[M+Na]+	527.18188	232.6
[M-H]-	503.18538	229.6
[M+NH4]+	522.22648	230.3
[M+K]+	543.15582	226.2
[M+H-H2O]+	487.18992	211.9
[M+HCOO]-	549.19086	243.5
[M+CH3COO]-	563.20651	239.3
[M+Na-2H]-	525.16733	220.7
[M]+	504.19211	230.6
[M]-	504.19321	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.19994

224.9

[M+Na]+

527.18188

232.6

[M-H]-

503.18538

229.6

[M+NH4]+

522.22648

230.3

[M+K]+

543.15582

226.2

[M+H-H2O]+

487.18992

211.9

[M+HCOO]-

549.19086

243.5

[M+CH3COO]-

563.20651

239.3

[M+Na-2H]-

525.16733

220.7

[M]+

504.19211

230.6

[M]-

504.19321

230.6

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

Chembl381332

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe