CID 462357

Substituted cyclic urea 69

Structural Information

Molecular Formula
C29H42N2O5
SMILES
CC(C)C[C@@H]1[C@@H]([C@H]([C@H](N(C(=O)N1CC2=CC=C(C=C2)CO)CC3=CC=C(C=C3)CO)CC(C)C)O)O
InChI
InChI=1S/C29H42N2O5/c1-19(2)13-25-27(34)28(35)26(14-20(3)4)31(16-22-7-11-24(18-33)12-8-22)29(36)30(25)15-21-5-9-23(17-32)10-6-21/h5-12,19-20,25-28,32-35H,13-18H2,1-4H3/t25-,26-,27+,28+/m1/s1
InChIKey
YSNCNINOHAXGEF-VIJSPRBVSA-N
Compound name
(4R,5S,6S,7R)-5,6-dihydroxy-1,3-bis[[4-(hydroxymethyl)phenyl]methyl]-4,7-bis(2-methylpropyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

498.3094 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.31668 224.4
[M+Na]+ 521.29862 225.7
[M-H]- 497.30212 226.8
[M+NH4]+ 516.34322 226.1
[M+K]+ 537.27256 226.4
[M+H-H2O]+ 481.30666 214.3
[M+HCOO]- 543.30760 231.0
[M+CH3COO]- 557.32325 239.5
[M+Na-2H]- 519.28407 215.2
[M]+ 498.30885 221.0
[M]- 498.30995 221.0
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.