CID 468446

(3as,4s,6ar)-1,3-bis[[3-(1-hydroxyethyl)phenyl]methyl]-4-(5-hydroxypentyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

Structural Information

Molecular Formula
C28H38N2O4S
SMILES
CC(C1=CC=CC(=C1)CN2[C@H]3CS[C@H]([C@H]3N(C2=O)CC4=CC(=CC=C4)C(C)O)CCCCCO)O
InChI
InChI=1S/C28H38N2O4S/c1-19(32)23-10-6-8-21(14-23)16-29-25-18-35-26(12-4-3-5-13-31)27(25)30(28(29)34)17-22-9-7-11-24(15-22)20(2)33/h6-11,14-15,19-20,25-27,31-33H,3-5,12-13,16-18H2,1-2H3/t19?,20?,25-,26-,27-/m0/s1
InChIKey
YAVVBUPIJGQGPK-WSETVREHSA-N
Compound name
(3aS,4S,6aR)-1,3-bis[[3-(1-hydroxyethyl)phenyl]methyl]-4-(5-hydroxypentyl)-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.25522 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.26250 223.0
[M+Na]+ 521.24444 225.8
[M-H]- 497.24794 226.5
[M+NH4]+ 516.28904 230.5
[M+K]+ 537.21838 219.4
[M+H-H2O]+ 481.25248 215.7
[M+HCOO]- 543.25342 228.1
[M+CH3COO]- 557.26907 236.0
[M+Na-2H]- 519.22989 212.4
[M]+ 498.25467 225.1
[M]- 498.25577 225.1
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.