PubChemLite - 771459-37-1 (C26H27N7O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)OC)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N

InChI

InChI=1S/C26H27N7O3/c1-32-21-11-8-18(26(35)33(14-12-24(34)36-2)22-5-3-4-13-29-22)15-20(21)31-23(32)16-30-19-9-6-17(7-10-19)25(27)28/h3-11,13,15,30H,12,14,16H2,1-2H3,(H3,27,28)

InChIKey

YNXUXWCCKIZGCU-UHFFFAOYSA-N

Compound name

methyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate

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]+	486.22481	214.6
[M+Na]+	508.20675	218.5
[M-H]-	484.21025	223.0
[M+NH4]+	503.25135	219.1
[M+K]+	524.18069	214.2
[M+H-H2O]+	468.21479	202.2
[M+HCOO]-	530.21573	236.1
[M+CH3COO]-	544.23138	252.1
[M+Na-2H]-	506.19220	216.3
[M]+	485.21698	217.0
[M]-	485.21808	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.22481

214.6

[M+Na]+

508.20675

218.5

[M-H]-

484.21025

223.0

[M+NH4]+

503.25135

219.1

[M+K]+

524.18069

214.2

[M+H-H2O]+

468.21479

202.2

[M+HCOO]-

530.21573

236.1

[M+CH3COO]-

544.23138

252.1

[M+Na-2H]-

506.19220

216.3

[M]+

485.21698

217.0

[M]-

485.21808

217.0

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

771459-37-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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