PubChemLite - 799241-76-2 (C27H35N3O9S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C27H35N3O9S/c1-18(2)15-29(40(35,36)21-10-8-20(9-11-21)30(33)34)16-24(31)23(14-19-6-4-3-5-7-19)28-27(32)39-25-17-38-26-22(25)12-13-37-26/h3-11,18,22-26,31H,12-17H2,1-2H3,(H,28,32)/t22-,23-,24+,25-,26+/m0/s1

InChIKey

YCZAREAHOZXNLL-HEXNFIEUSA-N

Compound name

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-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]+	578.21668	231.3
[M+Na]+	600.19862	226.2
[M-H]-	576.20212	240.8
[M+NH4]+	595.24322	233.4
[M+K]+	616.17256	224.8
[M+H-H2O]+	560.20666	229.0
[M+HCOO]-	622.20760	240.8
[M+CH3COO]-	636.22325	248.2
[M+Na-2H]-	598.18407	232.5
[M]+	577.20885	233.1
[M]-	577.20995	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.21668

231.3

[M+Na]+

600.19862

226.2

[M-H]-

576.20212

240.8

[M+NH4]+

595.24322

233.4

[M+K]+

616.17256

224.8

[M+H-H2O]+

560.20666

229.0

[M+HCOO]-

622.20760

240.8

[M+CH3COO]-

636.22325

248.2

[M+Na-2H]-

598.18407

232.5

[M]+

577.20885

233.1

[M]-

577.20995

233.1

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

799241-76-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe