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	215.0
[M+Na]+	508.20675	225.1
[M+NH4]+	503.25135	218.2
[M+K]+	524.18069	222.0
[M-H]-	484.21025	220.1
[M+Na-2H]-	506.19220	221.9
[M]+	485.21698	217.3
[M]-	485.21808	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.22481

215.0

[M+Na]+

508.20675

225.1

[M+NH4]+

503.25135

218.2

[M+K]+

524.18069

222.0

[M-H]-

484.21025

220.1

[M+Na-2H]-

506.19220

221.9

[M]+

485.21698

217.3

[M]-

485.21808

217.3

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

Literature stripe

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