PubChemLite - Lamifiban (C24H28N4O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1OCC(=O)O)C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C24H28N4O6/c25-22(26)16-3-5-17(6-4-16)23(32)27-20(13-15-1-7-18(29)8-2-15)24(33)28-11-9-19(10-12-28)34-14-21(30)31/h1-8,19-20,29H,9-14H2,(H3,25,26)(H,27,32)(H,30,31)/t20-/m0/s1

InChIKey

FPKOGTAFKSLZLD-FQEVSTJZSA-N

Compound name

2-[1-[(2S)-2-[(4-carbamimidoylbenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]piperidin-4-yl]oxyacetic 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]+	469.20818	207.3
[M+Na]+	491.19012	205.5
[M-H]-	467.19362	210.9
[M+NH4]+	486.23472	209.7
[M+K]+	507.16406	203.3
[M+H-H2O]+	451.19816	196.7
[M+HCOO]-	513.19910	220.3
[M+CH3COO]-	527.21475	239.9
[M+Na-2H]-	489.17557	203.0
[M]+	468.20035	200.6
[M]-	468.20145	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.20818

207.3

[M+Na]+

491.19012

205.5

[M-H]-

467.19362

210.9

[M+NH4]+

486.23472

209.7

[M+K]+

507.16406

203.3

[M+H-H2O]+

451.19816

196.7

[M+HCOO]-

513.19910

220.3

[M+CH3COO]-

527.21475

239.9

[M+Na-2H]-

489.17557

203.0

[M]+

468.20035

200.6

[M]-

468.20145

200.6

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

Lamifiban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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