PubChemLite - Schembl2779135 (C31H42N4O6S)

Structural Information

Molecular Formula

SMILES

CC(C)CN([C@@H](CCCCNC(=O)[C@H](CC1=CC=CC2=CC=CC=C21)NC(=O)OC)CO)S(=O)(=O)C3=CC=C(C=C3)N

InChI

InChI=1S/C31H42N4O6S/c1-22(2)20-35(42(39,40)27-16-14-25(32)15-17-27)26(21-36)12-6-7-18-33-30(37)29(34-31(38)41-3)19-24-11-8-10-23-9-4-5-13-28(23)24/h4-5,8-11,13-17,22,26,29,36H,6-7,12,18-21,32H2,1-3H3,(H,33,37)(H,34,38)/t26-,29-/m0/s1

InChIKey

XLHVKOYUGQVAOC-WNJJXGMVSA-N

Compound name

methyl N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate

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]+	599.28981	240.8
[M+Na]+	621.27175	236.9
[M-H]-	597.27525	244.3
[M+NH4]+	616.31635	241.8
[M+K]+	637.24569	235.5
[M+H-H2O]+	581.27979	230.3
[M+HCOO]-	643.28073	251.2
[M+CH3COO]-	657.29638	269.1
[M+Na-2H]-	619.25720	238.9
[M]+	598.28198	244.7
[M]-	598.28308	244.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.28981

240.8

[M+Na]+

621.27175

236.9

[M-H]-

597.27525

244.3

[M+NH4]+

616.31635

241.8

[M+K]+

637.24569

235.5

[M+H-H2O]+

581.27979

230.3

[M+HCOO]-

643.28073

251.2

[M+CH3COO]-

657.29638

269.1

[M+Na-2H]-

619.25720

238.9

[M]+

598.28198

244.7

[M]-

598.28308

244.7

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

Schembl2779135

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe