Dabigatran ethyl ester (C27H29N7O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCN(C1=CC=CC=N1)C(=O)C2=CC3=C(C=C2)N(C(=N3)CNC4=CC=C(C=C4)C(=N)N)C

InChI

InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)

InChIKey

BGLLICFSSKPUMR-UHFFFAOYSA-N

Compound name

ethyl 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]+	500.24048	218.8
[M+Na]+	522.22242	222.1
[M-H]-	498.22592	226.9
[M+NH4]+	517.26702	222.6
[M+K]+	538.19636	217.7
[M+H-H2O]+	482.23046	206.2
[M+HCOO]-	544.23140	239.8
[M+CH3COO]-	558.24705	254.9
[M+Na-2H]-	520.20787	219.9
[M]+	499.23265	221.4
[M]-	499.23375	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.24048

218.8

[M+Na]+

522.22242

222.1

[M-H]-

498.22592

226.9

[M+NH4]+

517.26702

222.6

[M+K]+

538.19636

217.7

[M+H-H2O]+

482.23046

206.2

[M+HCOO]-

544.23140

239.8

[M+CH3COO]-

558.24705

254.9

[M+Na-2H]-

520.20787

219.9

[M]+

499.23265

221.4

[M]-

499.23375

221.4

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

Dabigatran ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe