PubChemLite - Napsagatran (C26H34N6O6S)

Structural Information

Molecular Formula

SMILES

C1C[C@H](CN(C1)C(=N)N)CNC(=O)C[C@@H](C(=O)N(CC(=O)O)C2CC2)NS(=O)(=O)C3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)/t17-,22-/m0/s1

InChIKey

BYDKEYCXCIVOOV-JTSKRJEESA-N

Compound name

2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]acetic 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]+	559.23338	207.2
[M+Na]+	581.21532	204.7
[M-H]-	557.21882	212.6
[M+NH4]+	576.25992	204.1
[M+K]+	597.18926	201.5
[M+H-H2O]+	541.22336	199.9
[M+HCOO]-	603.22430	216.8
[M+CH3COO]-	617.23995	261.9
[M+Na-2H]-	579.20077	208.8
[M]+	558.22555	206.3
[M]-	558.22665	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.23338

207.2

[M+Na]+

581.21532

204.7

[M-H]-

557.21882

212.6

[M+NH4]+

576.25992

204.1

[M+K]+

597.18926

201.5

[M+H-H2O]+

541.22336

199.9

[M+HCOO]-

603.22430

216.8

[M+CH3COO]-

617.23995

261.9

[M+Na-2H]-

579.20077

208.8

[M]+

558.22555

206.3

[M]-

558.22665

206.3

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

Napsagatran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe