PubChemLite - Benzyl n-({(2s,3s)-3-[(propylamino)carbonyl]oxiran-2-yl}carbonyl)-l-isoleucyl-l-prolinate (C25H35N3O6)

Structural Information

Molecular Formula

SMILES

CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1

InChIKey

OMQNYWZURFTFHE-MQBSTWLZSA-N

Compound name

benzyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate

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]+	474.25988	210.2
[M+Na]+	496.24182	211.0
[M-H]-	472.24532	218.2
[M+NH4]+	491.28642	211.4
[M+K]+	512.21576	208.9
[M+H-H2O]+	456.24986	201.9
[M+HCOO]-	518.25080	225.2
[M+CH3COO]-	532.26645	242.1
[M+Na-2H]-	494.22727	203.9
[M]+	473.25205	214.9
[M]-	473.25315	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.25988

210.2

[M+Na]+

496.24182

211.0

[M-H]-

472.24532

218.2

[M+NH4]+

491.28642

211.4

[M+K]+

512.21576

208.9

[M+H-H2O]+

456.24986

201.9

[M+HCOO]-

518.25080

225.2

[M+CH3COO]-

532.26645

242.1

[M+Na-2H]-

494.22727

203.9

[M]+

473.25205

214.9

[M]-

473.25315

214.9

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

Benzyl n-({(2s,3s)-3-[(propylamino)carbonyl]oxiran-2-yl}carbonyl)-l-isoleucyl-l-prolinate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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