PubChemLite - 136242-91-6 (C21H21F3N8O5)

Structural Information

Molecular Formula

SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(F)(F)F

InChI

InChI=1S/C21H21F3N8O5/c1-32(8-10-7-27-17-15(28-10)16(25)30-20(26)31-17)13-4-2-9(6-11(13)21(22,23)24)18(35)29-12(19(36)37)3-5-14(33)34/h2,4,6-7,12H,3,5,8H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)/t12-/m0/s1

InChIKey

ZHVNNTSMRZRPNO-LBPRGKRZSA-N

Compound name

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3-(trifluoromethyl)benzoyl]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]+	523.16598	215.7
[M+Na]+	545.14792	219.9
[M-H]-	521.15142	213.2
[M+NH4]+	540.19252	214.4
[M+K]+	561.12186	216.9
[M+H-H2O]+	505.15596	202.9
[M+HCOO]-	567.15690	225.3
[M+CH3COO]-	581.17255	256.0
[M+Na-2H]-	543.13337	216.0
[M]+	522.15815	212.0
[M]-	522.15925	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.16598

215.7

[M+Na]+

545.14792

219.9

[M-H]-

521.15142

213.2

[M+NH4]+

540.19252

214.4

[M+K]+

561.12186

216.9

[M+H-H2O]+

505.15596

202.9

[M+HCOO]-

567.15690

225.3

[M+CH3COO]-

581.17255

256.0

[M+Na-2H]-

543.13337

216.0

[M]+

522.15815

212.0

[M]-

522.15925

212.0

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

136242-91-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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