PubChemLite - Chembl374709 (C30H34F2N4O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CN(C(=O)O2)C3=CC(=C(C=C3)F)F)O)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C30H34F2N4O6S/c1-19(2)16-35(43(40,41)23-11-8-21(33)9-12-23)17-27(37)26(14-20-6-4-3-5-7-20)34-29(38)28-18-36(30(39)42-28)22-10-13-24(31)25(32)15-22/h3-13,15,19,26-28,37H,14,16-18,33H2,1-2H3,(H,34,38)/t26-,27+,28-/m0/s1

InChIKey

QDJXSZXMSHHSJN-IARZGTGTSA-N

Compound name

(5S)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-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]+	617.22402	242.5
[M+Na]+	639.20596	242.4
[M-H]-	615.20946	250.4
[M+NH4]+	634.25056	241.4
[M+K]+	655.17990	240.3
[M+H-H2O]+	599.21400	230.7
[M+HCOO]-	661.21494	250.3
[M+CH3COO]-	675.23059	268.6
[M+Na-2H]-	637.19141	236.5
[M]+	616.21619	242.5
[M]-	616.21729	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.22402

242.5

[M+Na]+

639.20596

242.4

[M-H]-

615.20946

250.4

[M+NH4]+

634.25056

241.4

[M+K]+

655.17990

240.3

[M+H-H2O]+

599.21400

230.7

[M+HCOO]-

661.21494

250.3

[M+CH3COO]-

675.23059

268.6

[M+Na-2H]-

637.19141

236.5

[M]+

616.21619

242.5

[M]-

616.21729

242.5

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

Chembl374709

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe