Raltitrexed (C21H22N4O6S)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1

InChI

InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1

InChIKey

IVTVGDXNLFLDRM-HNNXBMFYSA-N

Compound name

(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic 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]+	459.133276	203.6
[M+Na]+	481.115218	207.9
[M-H]-	457.118724	206.5
[M+NH4]+	476.159823	210.0
[M+K]+	497.089158	204.5
[M+H-H2O]+	441.123260	195.4
[M+HCOO]-	503.124201	215.5
[M+CH3COO]-	517.139851	233.6
[M+Na-2H]-	479.100666	201.4
[M]+	458.12545142	208.6
[M]-	458.12654858	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.133276

203.6

[M+Na]+

481.115218

207.9

[M-H]-

457.118724

206.5

[M+NH4]+

476.159823

210.0

[M+K]+

497.089158

204.5

[M+H-H2O]+

441.123260

195.4

[M+HCOO]-

503.124201

215.5

[M+CH3COO]-

517.139851

233.6

[M+Na-2H]-

479.100666

201.4

[M]+

458.12545142

208.6

[M]-

458.12654858

208.6

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

Raltitrexed

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe