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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.