PubChemLite - Refchem:933915 (C23H38N6O5)

Structural Information

Molecular Formula

SMILES

CCC(C)C(C(=O)N[C@@H](CCCCN)C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@@H](C(C)C)N

InChI

InChI=1S/C23H38N6O5/c1-5-15(4)20(28-22(31)19(25)14(2)3)23(32)27-18(8-6-7-13-24)21(30)26-16-9-11-17(12-10-16)29(33)34/h9-12,14-15,18-20H,5-8,13,24-25H2,1-4H3,(H,26,30)(H,27,32)(H,28,31)/t15?,18-,19+,20?/m0/s1

InChIKey

GQAAGJRJCUHPEZ-GLKKMWKASA-N

Compound name

(2S)-6-amino-2-[[2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-N-(4-nitrophenyl)hexanamide

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]+	479.29765	223.9
[M+Na]+	501.27959	240.3
[M-H]-	477.28309	236.2
[M+NH4]+	496.32419	231.3
[M+K]+	517.25353	232.1
[M+H-H2O]+	461.28763	216.4
[M+HCOO]-	523.28857	214.8
[M+CH3COO]-	537.30422	247.0
[M+Na-2H]-	499.26504	216.7
[M]+	478.28982	207.3
[M]-	478.29092	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.29765

223.9

[M+Na]+

501.27959

240.3

[M-H]-

477.28309

236.2

[M+NH4]+

496.32419

231.3

[M+K]+

517.25353

232.1

[M+H-H2O]+

461.28763

216.4

[M+HCOO]-

523.28857

214.8

[M+CH3COO]-

537.30422

247.0

[M+Na-2H]-

499.26504

216.7

[M]+

478.28982

207.3

[M]-

478.29092

207.3

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

Refchem:933915

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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