CID 480593

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[(6-acetamido-2,2-dimethyl-hexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C34H47N3O10S
SMILES
CC(=O)NCCCCC(C)(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)OCO5
InChI
InChI=1S/C34H47N3O10S/c1-23(38)35-15-8-7-14-34(2,3)21-37(48(41,42)25-11-12-29-30(18-25)46-22-45-29)19-28(39)27(17-24-9-5-4-6-10-24)36-33(40)47-31-20-44-32-26(31)13-16-43-32/h4-6,9-12,18,26-28,31-32,39H,7-8,13-17,19-22H2,1-3H3,(H,35,38)(H,36,40)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
PJUQZEXVLNTEAS-OLNQLETPSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[(6-acetamido-2,2-dimethylhexyl)-(1,3-benzodioxol-5-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.2982 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.30548 254.6
[M+Na]+ 712.28742 265.8
[M-H]- 688.29092 266.0
[M+NH4]+ 707.33202 266.7
[M+K]+ 728.26136 255.4
[M+H-H2O]+ 672.29546 252.7
[M+HCOO]- 734.29640 267.6
[M+CH3COO]- 748.31205 277.4
[M+Na-2H]- 710.27287 279.5
[M]+ 689.29765 288.0
[M]- 689.29875 288.0
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.