PubChemLite - Chembl208907 (C33H44N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C)CO)S(=O)(=O)C3=CC=C(C=C3)N

InChI

InChI=1S/C33H44N4O5S/c1-24(2)22-37(43(41,42)30-19-17-28(34)18-20-30)29(23-38)16-10-11-21-35-33(40)32(36-25(3)39)31(26-12-6-4-7-13-26)27-14-8-5-9-15-27/h4-9,12-15,17-20,24,29,31-32,38H,10-11,16,21-23,34H2,1-3H3,(H,35,40)(H,36,39)/t29-,32-/m0/s1

InChIKey

VFQDSZVKVROZAT-NYDCQLBNSA-N

Compound name

(2S)-2-acetamido-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide

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]+	609.31048	245.1
[M+Na]+	631.29242	239.6
[M-H]-	607.29592	250.6
[M+NH4]+	626.33702	244.0
[M+K]+	647.26636	237.4
[M+H-H2O]+	591.30046	233.6
[M+HCOO]-	653.30140	255.4
[M+CH3COO]-	667.31705	270.7
[M+Na-2H]-	629.27787	240.6
[M]+	608.30265	245.9
[M]-	608.30375	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.31048

245.1

[M+Na]+

631.29242

239.6

[M-H]-

607.29592

250.6

[M+NH4]+

626.33702

244.0

[M+K]+

647.26636

237.4

[M+H-H2O]+

591.30046

233.6

[M+HCOO]-

653.30140

255.4

[M+CH3COO]-

667.31705

270.7

[M+Na-2H]-

629.27787

240.6

[M]+

608.30265

245.9

[M]-

608.30375

245.9

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

Chembl208907

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe