PubChemLite - Chembl2367848 (C29H40N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O

InChI

InChI=1S/C29H40N2O6/c1-19(2)25(27(34)35)31-26(33)22(16-20-12-8-6-9-13-20)18-24(32)23(17-21-14-10-7-11-15-21)30-28(36)37-29(3,4)5/h6-15,19,22-25,32H,16-18H2,1-5H3,(H,30,36)(H,31,33)(H,34,35)/t22-,23+,24+,25+/m1/s1

InChIKey

JWWUDNFHBYGDPE-ROHNOIKCSA-N

Compound name

(2S)-2-[[(2R,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid

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]+	513.29592	225.9
[M+Na]+	535.27786	221.6
[M-H]-	511.28136	227.3
[M+NH4]+	530.32246	228.6
[M+K]+	551.25180	221.5
[M+H-H2O]+	495.28590	216.9
[M+HCOO]-	557.28684	236.6
[M+CH3COO]-	571.30249	246.8
[M+Na-2H]-	533.26331	219.0
[M]+	512.28809	225.9
[M]-	512.28919	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.29592

225.9

[M+Na]+

535.27786

221.6

[M-H]-

511.28136

227.3

[M+NH4]+

530.32246

228.6

[M+K]+

551.25180

221.5

[M+H-H2O]+

495.28590

216.9

[M+HCOO]-

557.28684

236.6

[M+CH3COO]-

571.30249

246.8

[M+Na-2H]-

533.26331

219.0

[M]+

512.28809

225.9

[M]-

512.28919

225.9

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

Chembl2367848

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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