PubChemLite - 478410-84-3 (C27H33N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](C(=O)N3CSC([C@H]3C(=O)NCC=C)(C)C)O

InChI

InChI=1S/C27H33N3O5S/c1-5-14-28-25(34)23-27(3,4)36-16-30(23)26(35)22(32)20(15-18-10-7-6-8-11-18)29-24(33)19-12-9-13-21(31)17(19)2/h5-13,20,22-23,31-32H,1,14-16H2,2-4H3,(H,28,34)(H,29,33)/t20-,22-,23+/m0/s1

InChIKey

LXRNKYYBEZMYNM-ACIOBRDBSA-N

Compound name

(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-prop-2-enyl-1,3-thiazolidine-4-carboxamide

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]+	512.22136	222.0
[M+Na]+	534.20330	222.4
[M-H]-	510.20680	226.5
[M+NH4]+	529.24790	228.4
[M+K]+	550.17724	218.2
[M+H-H2O]+	494.21134	214.2
[M+HCOO]-	556.21228	230.5
[M+CH3COO]-	570.22793	243.4
[M+Na-2H]-	532.18875	215.0
[M]+	511.21353	222.1
[M]-	511.21463	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.22136

222.0

[M+Na]+

534.20330

222.4

[M-H]-

510.20680

226.5

[M+NH4]+

529.24790

228.4

[M+K]+

550.17724

218.2

[M+H-H2O]+

494.21134

214.2

[M+HCOO]-

556.21228

230.5

[M+CH3COO]-

570.22793

243.4

[M+Na-2H]-

532.18875

215.0

[M]+

511.21353

222.1

[M]-

511.21463

222.1

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

478410-84-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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