PubChemLite - (2s)-n-[(4s,6s)-4-amino-7-(3-aminopropanoyl)-6-formyl-9-hydroxy-2,11-dimethyl-5,8-dioxo-7-phenyldodecan-6-yl]-2-hydroxy-n,4-dimethylpent-4-enamide (C31H47N3O7)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)[C@@](C=O)(C(C1=CC=CC=C1)(C(=O)CCN)C(=O)C(CC(C)C)O)N(C)C(=O)[C@H](CC(=C)C)O)N

InChI

InChI=1S/C31H47N3O7/c1-19(2)15-23(33)27(39)30(18-35,34(7)29(41)25(37)17-21(5)6)31(26(38)13-14-32,22-11-9-8-10-12-22)28(40)24(36)16-20(3)4/h8-12,18-20,23-25,36-37H,5,13-17,32-33H2,1-4,6-7H3/t23-,24?,25-,30-,31?/m0/s1

InChIKey

ZPYMSTAWPQJBRU-DJQJIUKYSA-N

Compound name

(2S)-N-[(4S,6S)-4-amino-7-(3-aminopropanoyl)-6-formyl-9-hydroxy-2,11-dimethyl-5,8-dioxo-7-phenyldodecan-6-yl]-2-hydroxy-N,4-dimethylpent-4-enamide

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]+	574.34871	202.2
[M+Na]+	596.33065	217.0
[M-H]-	572.33415	216.7
[M+NH4]+	591.37525	217.6
[M+K]+	612.30459	215.1
[M+H-H2O]+	556.33869	202.6
[M+HCOO]-	618.33963	190.6
[M+CH3COO]-	632.35528	267.3
[M+Na-2H]-	594.31610	197.9
[M]+	573.34088	198.3
[M]-	573.34198	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.34871

202.2

[M+Na]+

596.33065

217.0

[M-H]-

572.33415

216.7

[M+NH4]+

591.37525

217.6

[M+K]+

612.30459

215.1

[M+H-H2O]+

556.33869

202.6

[M+HCOO]-

618.33963

190.6

[M+CH3COO]-

632.35528

267.3

[M+Na-2H]-

594.31610

197.9

[M]+

573.34088

198.3

[M]-

573.34198

198.3

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

(2s)-n-[(4s,6s)-4-amino-7-(3-aminopropanoyl)-6-formyl-9-hydroxy-2,11-dimethyl-5,8-dioxo-7-phenyldodecan-6-yl]-2-hydroxy-n,4-dimethylpent-4-enamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe