CID 3013369

2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl n-[(1s,2r)-3-[(2-acetamido-3h-benzimidazol-5-yl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C30H39N5O8S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC2COC3C2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)N=C(N5)NC(=O)C
InChI
InChI=1S/C30H39N5O8S/c1-18(2)15-35(44(39,40)21-9-10-23-24(14-21)33-29(32-23)31-19(3)36)16-26(37)25(13-20-7-5-4-6-8-20)34-30(38)43-27-17-42-28-22(27)11-12-41-28/h4-10,14,18,22,25-28,37H,11-13,15-17H2,1-3H3,(H,34,38)(H2,31,32,33,36)/t22?,25-,26+,27?,28?/m0/s1
InChIKey
KEGQENNXZGEAKB-MYOHTVRPSA-N
Compound name
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-4-[(2-acetamido-3H-benzimidazol-5-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.25195 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.25923 238.5
[M+Na]+ 652.24117 236.0
[M-H]- 628.24467 247.4
[M+NH4]+ 647.28577 239.7
[M+K]+ 668.21511 239.2
[M+H-H2O]+ 612.24921 234.0
[M+HCOO]- 674.25015 245.3
[M+CH3COO]- 688.26580 265.5
[M+Na-2H]- 650.22662 252.0
[M]+ 629.25140 244.7
[M]- 629.25250 244.7
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

No patent data available for this compound.