CID 5743182

(3r,3as,6ar)-hexahydrofuro[2,3-b]furan-3-yl {(1s,2r)-1-benzyl-3-[({1-[2-(dimethylamino)ethyl]-1h-benzimidazol-5-yl}sulfonyl)(isobutyl)amino]-2-hydroxypropyl}carbamate

Structural Information

Molecular Formula
C32H45N5O7S
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)N(C=N5)CCN(C)C
InChI
InChI=1S/C32H45N5O7S/c1-22(2)18-37(45(40,41)24-10-11-28-26(17-24)33-21-36(28)14-13-35(3)4)19-29(38)27(16-23-8-6-5-7-9-23)34-32(39)44-30-20-43-31-25(30)12-15-42-31/h5-11,17,21-22,25,27,29-31,38H,12-16,18-20H2,1-4H3,(H,34,39)/t25-,27-,29+,30-,31+/m0/s1
InChIKey
QXPMEMLQDXRVLA-ICIKQGCSSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[1-[2-(dimethylamino)ethyl]benzimidazol-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

643.30396 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.31124 248.0
[M+Na]+ 666.29318 245.7
[M-H]- 642.29668 259.0
[M+NH4]+ 661.33778 250.1
[M+K]+ 682.26712 249.3
[M+H-H2O]+ 626.30122 242.5
[M+HCOO]- 688.30216 256.5
[M+CH3COO]- 702.31781 273.0
[M+Na-2H]- 664.27863 244.1
[M]+ 643.30341 257.3
[M]- 643.30451 257.3
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.