CID 5743183

Schembl837477

Structural Information

Molecular Formula
C29H38N4O7S
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=CC5=C(C=C4)N(C=N5)C
InChI
InChI=1S/C29H38N4O7S/c1-19(2)15-33(41(36,37)21-9-10-25-23(14-21)30-18-32(25)3)16-26(34)24(13-20-7-5-4-6-8-20)31-29(35)40-27-17-39-28-22(27)11-12-38-28/h4-10,14,18-19,22,24,26-28,34H,11-13,15-17H2,1-3H3,(H,31,35)/t22-,24-,26+,27-,28+/m0/s1
InChIKey
PSFYGUAERILCEC-NVQOISJKSA-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-[(1-methylbenzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

586.2461 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.25338 234.1
[M+Na]+ 609.23532 234.3
[M-H]- 585.23882 244.5
[M+NH4]+ 604.27992 238.4
[M+K]+ 625.20926 236.7
[M+H-H2O]+ 569.24336 229.3
[M+HCOO]- 631.24430 242.4
[M+CH3COO]- 645.25995 257.1
[M+Na-2H]- 607.22077 230.5
[M]+ 586.24555 242.2
[M]- 586.24665 242.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe