CID 5482935

Carbinol, 18a

Structural Information

Molecular Formula
C35H38N2O3
SMILES
C1=CC=C(C=C1)C[C@H](CC(C[C@@H](CC2=CC=CC=C2)C(=O)NCC3=CC=CC=C3)O)C(=O)NCC4=CC=CC=C4
InChI
InChI=1S/C35H38N2O3/c38-33(23-31(21-27-13-5-1-6-14-27)34(39)36-25-29-17-9-3-10-18-29)24-32(22-28-15-7-2-8-16-28)35(40)37-26-30-19-11-4-12-20-30/h1-20,31-33,38H,21-26H2,(H,36,39)(H,37,40)/t31-,32-/m1/s1
InChIKey
KFUSNRPYJLVADX-ROJLCIKYSA-N
Compound name
(2R,6R)-N,N',2,6-tetrabenzyl-4-hydroxyheptanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

534.28827 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.29555 233.2
[M+Na]+ 557.27749 228.9
[M-H]- 533.28099 240.8
[M+NH4]+ 552.32209 234.2
[M+K]+ 573.25143 223.0
[M+H-H2O]+ 517.28553 220.3
[M+HCOO]- 579.28647 248.8
[M+CH3COO]- 593.30212 250.7
[M+Na-2H]- 555.26294 230.4
[M]+ 534.28772 229.9
[M]- 534.28882 229.9
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.