CID 6320434

Chembl176275

Structural Information

Molecular Formula
C27H37N3O7S
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=CC(=C4)N
InChI
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-6-9-20(28)14-21)16-24(31)23(13-19-7-4-3-5-8-19)29-27(32)37-25-17-36-26-22(25)11-12-35-26/h3-10,14,18,22-26,31H,11-13,15-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1
InChIKey
JXFFPHRWYOBZEC-HEXNFIEUSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

547.2352 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.24248 227.9
[M+Na]+ 570.22442 225.5
[M-H]- 546.22792 237.4
[M+NH4]+ 565.26902 232.5
[M+K]+ 586.19836 227.4
[M+H-H2O]+ 530.23246 221.5
[M+HCOO]- 592.23340 237.4
[M+CH3COO]- 606.24905 252.9
[M+Na-2H]- 568.20987 224.8
[M]+ 547.23465 230.9
[M]- 547.23575 230.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.