CID 3009313

167824-48-8

Structural Information

Molecular Formula
C35H40N2O4
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCO)CC3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C35H40N2O4/c38-21-11-3-10-20-36-31(23-26-12-4-1-5-13-26)33(39)34(40)32(24-27-14-6-2-7-15-27)37(35(36)41)25-28-18-19-29-16-8-9-17-30(29)22-28/h1-2,4-9,12-19,22,31-34,38-40H,3,10-11,20-21,23-25H2/t31-,32-,33+,34+/m1/s1
InChIKey
HFRPLIKYGJIHRM-WZJLIZBTSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(5-hydroxypentyl)-3-(naphthalen-2-ylmethyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.2988 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.30608 244.3
[M+Na]+ 575.28802 245.9
[M-H]- 551.29152 250.5
[M+NH4]+ 570.33262 244.2
[M+K]+ 591.26196 242.6
[M+H-H2O]+ 535.29606 231.8
[M+HCOO]- 597.29700 252.4
[M+CH3COO]- 611.31265 246.8
[M+Na-2H]- 573.27347 239.5
[M]+ 552.29825 239.4
[M]- 552.29935 239.4
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.