CID 16073963

Schembl12975382

Structural Information

Molecular Formula
C29H36N2O8S
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)OC=C5
InChI
InChI=1S/C29H36N2O8S/c1-19(2)16-31(40(34,35)22-8-9-26-21(15-22)10-12-36-26)17-25(32)24(14-20-6-4-3-5-7-20)30-29(33)39-27-18-38-28-23(27)11-13-37-28/h3-10,12,15,19,23-25,27-28,32H,11,13-14,16-18H2,1-2H3,(H,30,33)/t23-,24-,25+,27-,28+/m0/s1
InChIKey
YCYXBHPSKJHFAG-DEDGPGFPSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

572.21924 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.22652 232.6
[M+Na]+ 595.20846 232.2
[M-H]- 571.21196 245.3
[M+NH4]+ 590.25306 238.4
[M+K]+ 611.18240 236.1
[M+H-H2O]+ 555.21650 229.6
[M+HCOO]- 617.21744 242.5
[M+CH3COO]- 631.23309 253.5
[M+Na-2H]- 593.19391 230.4
[M]+ 572.21869 241.1
[M]- 572.21979 241.1
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

patents stripe