CID 5742993

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

Structural Information

Molecular Formula
C35H44N4O7
SMILES
CC1=CC(=C(C(=C1OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)C)N)N
InChI
InChI=1S/C35H44N4O7/c1-21-15-27(36)32(37)22(2)33(21)44-20-31(41)38-25(16-23-9-5-3-6-10-23)18-29(40)28(17-24-11-7-4-8-12-24)39-35(42)46-30-19-45-34-26(30)13-14-43-34/h3-12,15,25-26,28-30,34,40H,13-14,16-20,36-37H2,1-2H3,(H,38,41)(H,39,42)/t25-,26-,28-,29-,30-,34+/m0/s1
InChIKey
ZTWHXUIUOWXEOD-WOOHDGESSA-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-(3,4-diamino-2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.321 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.32828 250.5
[M+Na]+ 655.31022 245.9
[M-H]- 631.31372 261.5
[M+NH4]+ 650.35482 249.6
[M+K]+ 671.28416 247.1
[M+H-H2O]+ 615.31826 241.2
[M+HCOO]- 677.31920 262.9
[M+CH3COO]- 691.33485 275.5
[M+Na-2H]- 653.29567 242.1
[M]+ 632.32045 250.0
[M]- 632.32155 250.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.