CID 16074019

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

Structural Information

Molecular Formula
C33H46N4O8S
SMILES
CCCCNCC1=NOC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C33H46N4O8S/c1-4-5-14-34-18-28-26-17-24(11-12-30(26)45-36-28)46(40,41)37(19-22(2)3)20-29(38)27(16-23-9-7-6-8-10-23)35-33(39)44-31-21-43-32-25(31)13-15-42-32/h6-12,17,22,25,27,29,31-32,34,38H,4-5,13-16,18-21H2,1-3H3,(H,35,39)/t25-,27-,29+,31-,32+/m0/s1
InChIKey
RVXWCGPHZBYXAI-DULSWYANSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(butylaminomethyl)-1,2-benzoxazol-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

658.30365 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.31093 252.5
[M+Na]+ 681.29287 249.7
[M-H]- 657.29637 263.5
[M+NH4]+ 676.33747 253.3
[M+K]+ 697.26681 253.4
[M+H-H2O]+ 641.30091 248.0
[M+HCOO]- 703.30185 260.8
[M+CH3COO]- 717.31750 273.3
[M+Na-2H]- 679.27832 249.5
[M]+ 658.30310 262.3
[M]- 658.30420 262.3
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.