CID 6321050

Bdbm9175

Structural Information

Molecular Formula
C29H36N2O10S
SMILES
C1CCC(C1)ON(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)S(=O)(=O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C29H36N2O10S/c32-24(16-31(41-20-8-4-5-9-20)42(34,35)21-10-11-25-26(15-21)39-18-38-25)23(14-19-6-2-1-3-7-19)30-29(33)40-27-17-37-28-22(27)12-13-36-28/h1-3,6-7,10-11,15,20,22-24,27-28,32H,4-5,8-9,12-14,16-18H2,(H,30,33)/t22-,23-,24+,27-,28+/m0/s1
InChIKey
POOYFSKIKCCODJ-JOQJHHFZSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(cyclopentyloxy)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

604.20905 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.21633 224.3
[M+Na]+ 627.19827 221.3
[M-H]- 603.20177 239.9
[M+NH4]+ 622.24287 228.8
[M+K]+ 643.17221 228.3
[M+H-H2O]+ 587.20631 225.3
[M+HCOO]- 649.20725 231.9
[M+CH3COO]- 663.22290 255.5
[M+Na-2H]- 625.18372 221.7
[M]+ 604.20850 230.4
[M]- 604.20960 230.4
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

patents stripe