PubChemLite - Chembl337524 (C31H49N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H49N5O6/c1-11-21(20-15-13-12-14-16-20)33-28(41)25(39)19(2)32-27(40)22(17-24(38)36(9)10)34-29(42)26(31(6,7)8)35-23(37)18-30(3,4)5/h12-16,19,21-22,26H,11,17-18H2,1-10H3,(H,32,40)(H,33,41)(H,34,42)(H,35,37)/t19?,21-,22+,26-/m1/s1

InChIKey

ZMIDTKDAVKRPTO-ONYUMWGVSA-N

Compound name

(2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N-[3,4-dioxo-4-[[(1R)-1-phenylpropyl]amino]butan-2-yl]-N',N'-dimethylbutanediamide

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]+	588.37558	221.4
[M+Na]+	610.35752	241.0
[M-H]-	586.36102	241.8
[M+NH4]+	605.40212	240.7
[M+K]+	626.33146	237.2
[M+H-H2O]+	570.36556	222.9
[M+HCOO]-	632.36650	211.3
[M+CH3COO]-	646.38215	276.6
[M+Na-2H]-	608.34297	218.1
[M]+	587.36775	216.3
[M]-	587.36885	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.37558

221.4

[M+Na]+

610.35752

241.0

[M-H]-

586.36102

241.8

[M+NH4]+

605.40212

240.7

[M+K]+

626.33146

237.2

[M+H-H2O]+

570.36556

222.9

[M+HCOO]-

632.36650

211.3

[M+CH3COO]-

646.38215

276.6

[M+Na-2H]-

608.34297

218.1

[M]+

587.36775

216.3

[M]-

587.36885

216.3

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

Chembl337524

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe