PubChemLite - Methyl 4-{[({[(2r,5s)-5-{[(2s)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}amino)carbonyl]amino}benzoate (C20H29N5O4)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)NC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN

InChI

InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1

InChIKey

USDCNOQKDUFKRD-IKGGRYGDSA-N

Compound name

methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-yl]methylcarbamoylamino]benzoate

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]+	404.22923	194.2
[M+Na]+	426.21117	194.0
[M-H]-	402.21467	199.0
[M+NH4]+	421.25577	203.2
[M+K]+	442.18511	191.3
[M+H-H2O]+	386.21921	184.6
[M+HCOO]-	448.22015	210.6
[M+CH3COO]-	462.23580	225.2
[M+Na-2H]-	424.19662	188.6
[M]+	403.22140	187.7
[M]-	403.22250	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.22923

194.2

[M+Na]+

426.21117

194.0

[M-H]-

402.21467

199.0

[M+NH4]+

421.25577

203.2

[M+K]+

442.18511

191.3

[M+H-H2O]+

386.21921

184.6

[M+HCOO]-

448.22015

210.6

[M+CH3COO]-

462.23580

225.2

[M+Na-2H]-

424.19662

188.6

[M]+

403.22140

187.7

[M]-

403.22250

187.7

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

Methyl 4-{[({[(2r,5s)-5-{[(2s)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}amino)carbonyl]amino}benzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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