CID 472701

Bdbm9277

Structural Information

Molecular Formula
C28H38N2O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C
InChI
InChI=1S/C28H38N2O7S/c1-19(2)16-30(38(33,34)22-11-9-20(3)10-12-22)17-25(31)24(15-21-7-5-4-6-8-21)29-28(32)37-26-18-36-27-23(26)13-14-35-27/h4-12,19,23-27,31H,13-18H2,1-3H3,(H,29,32)/t23-,24-,25+,26-,27+/m0/s1
InChIKey
SMRBDAAALPUZDJ-UIPNDDLNSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

15
Patents

546.24 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.24728 230.4
[M+Na]+ 569.22922 228.7
[M-H]- 545.23272 240.5
[M+NH4]+ 564.27382 235.8
[M+K]+ 585.20316 230.4
[M+H-H2O]+ 529.23726 224.4
[M+HCOO]- 591.23820 239.3
[M+CH3COO]- 605.25385 250.6
[M+Na-2H]- 567.21467 226.5
[M]+ 546.23945 235.4
[M]- 546.24055 235.4
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