CID 462350

Substituted cyclic urea 62

Structural Information

Molecular Formula
C27H38N2O5S2
SMILES
CSCC[C@@H]1[C@@H]([C@H]([C@H](N(C(=O)N1CC2=CC=C(C=C2)CO)CC3=CC=C(C=C3)CO)CCSC)O)O
InChI
InChI=1S/C27H38N2O5S2/c1-35-13-11-23-25(32)26(33)24(12-14-36-2)29(16-20-5-9-22(18-31)10-6-20)27(34)28(23)15-19-3-7-21(17-30)8-4-19/h3-10,23-26,30-33H,11-18H2,1-2H3/t23-,24-,25+,26+/m1/s1
InChIKey
IHDSATNEXGYJLD-XPGKHFPBSA-N
Compound name
(4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylsulfanylethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

534.2222 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.22948 225.8
[M+Na]+ 557.21142 226.0
[M-H]- 533.21492 226.5
[M+NH4]+ 552.25602 226.3
[M+K]+ 573.18536 223.9
[M+H-H2O]+ 517.21946 216.1
[M+HCOO]- 579.22040 225.0
[M+CH3COO]- 593.23605 238.6
[M+Na-2H]- 555.19687 217.2
[M]+ 534.22165 224.9
[M]- 534.22275 224.9
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

No patent data available for this compound.