CID 480702

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

Structural Information

Molecular Formula
C34H46N6O9S
SMILES
CC(C)(CCCCN=C(N)NC#N)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/C34H46N6O9S/c1-34(2,13-6-7-14-37-32(36)38-21-35)20-40(50(43,44)24-10-11-28-29(17-24)48-22-47-28)18-27(41)26(16-23-8-4-3-5-9-23)39-33(42)49-30-19-46-31-25(30)12-15-45-31/h3-5,8-11,17,25-27,30-31,41H,6-7,12-16,18-20,22H2,1-2H3,(H,39,42)(H3,36,37,38)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
MEFFZZXUUSEZSZ-JIPUOCAHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[6-[[amino-(cyanoamino)methylidene]amino]-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

714.3047 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.31198 286.9
[M+Na]+ 737.29392 287.8
[M-H]- 713.29742 283.7
[M+NH4]+ 732.33852 288.6
[M+K]+ 753.26786 296.5
[M+H-H2O]+ 697.30196 274.4
[M+HCOO]- 759.30290 288.8
[M+CH3COO]- 773.31855 288.2
[M+Na-2H]- 735.27937 303.8
[M]+ 714.30415 312.1
[M]- 714.30525 312.1
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.