CID 462347

Substituted cyclic urea 59

Structural Information

Molecular Formula
C35H38N2O3
SMILES
C1CC1CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3CC3)CC4=CC5=CC=CC=C5C=C4)O)O)CC6=CC7=CC=CC=C7C=C6
InChI
InChI=1S/C35H38N2O3/c38-33-31(19-25-13-15-27-5-1-3-7-29(27)17-25)36(21-23-9-10-23)35(40)37(22-24-11-12-24)32(34(33)39)20-26-14-16-28-6-2-4-8-30(28)18-26/h1-8,13-18,23-24,31-34,38-39H,9-12,19-22H2/t31-,32-,33+,34+/m1/s1
InChIKey
DQHWWSRQFWBYKQ-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-1,3-bis(cyclopropylmethyl)-5,6-dihydroxy-4,7-bis(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.28827 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.29555 224.9
[M+Na]+ 557.27749 228.9
[M-H]- 533.28099 234.1
[M+NH4]+ 552.32209 219.4
[M+K]+ 573.25143 226.3
[M+H-H2O]+ 517.28553 216.6
[M+HCOO]- 579.28647 234.0
[M+CH3COO]- 593.30212 227.5
[M+Na-2H]- 555.26294 220.8
[M]+ 534.28772 224.2
[M]- 534.28882 224.2
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.