CID 6410419

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2s,4s)-1-benzyl-4-[[2-[(4,6-dimethyl-1h-benzotriazol-5-yl)oxy]acetyl]amino]-2-hydroxy-5-phenyl-pentyl]carbamate

Structural Information

Molecular Formula
C35H41N5O7
SMILES
CC1=CC2=NNN=C2C(=C1OCC(=O)N[C@@H](CC3=CC=CC=C3)C[C@@H]([C@H](CC4=CC=CC=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6)O)C
InChI
InChI=1S/C35H41N5O7/c1-21-15-28-32(39-40-38-28)22(2)33(21)45-20-31(42)36-25(16-23-9-5-3-6-10-23)18-29(41)27(17-24-11-7-4-8-12-24)37-35(43)47-30-19-46-34-26(30)13-14-44-34/h3-12,15,25-27,29-30,34,41H,13-14,16-20H2,1-2H3,(H,36,42)(H,37,43)(H,38,39,40)/t25-,26-,27-,29-,30-,34+/m0/s1
InChIKey
GMBWNIYMUAYOCK-SUIWOIIRSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3S,5S)-5-[[2-[(4,6-dimethyl-2H-benzotriazol-5-yl)oxy]acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.3006 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.30788 240.1
[M+Na]+ 666.28982 237.1
[M-H]- 642.29332 249.7
[M+NH4]+ 661.33442 237.8
[M+K]+ 682.26376 237.4
[M+H-H2O]+ 626.29786 231.3
[M+HCOO]- 688.29880 248.6
[M+CH3COO]- 702.31445 242.7
[M+Na-2H]- 664.27527 233.1
[M]+ 643.30005 243.0
[M]- 643.30115 243.0
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.