CID 16073967

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[[2-(aminomethyl)benzofuran-5-yl]sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C30H39N3O8S
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)OC(=C5)CN
InChI
InChI=1S/C30H39N3O8S/c1-19(2)16-33(42(36,37)23-8-9-27-21(14-23)13-22(15-31)40-27)17-26(34)25(12-20-6-4-3-5-7-20)32-30(35)41-28-18-39-29-24(28)10-11-38-29/h3-9,13-14,19,24-26,28-29,34H,10-12,15-18,31H2,1-2H3,(H,32,35)/t24-,25-,26+,28-,29+/m0/s1
InChIKey
CVVLIQKIAKTYTE-UEISNRSOSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[2-(aminomethyl)-1-benzofuran-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

601.2458 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.25308 239.1
[M+Na]+ 624.23502 237.9
[M-H]- 600.23852 251.3
[M+NH4]+ 619.27962 243.3
[M+K]+ 640.20896 241.7
[M+H-H2O]+ 584.24306 235.7
[M+HCOO]- 646.24400 248.9
[M+CH3COO]- 660.25965 262.6
[M+Na-2H]- 622.22047 236.5
[M]+ 601.24525 246.8
[M]- 601.24635 246.8
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.