CID 463328

153182-63-9

Structural Information

Molecular Formula
C27H38N2O5
SMILES
CCOCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CCOCC)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C27H38N2O5/c1-3-33-17-15-28-23(19-21-11-7-5-8-12-21)25(30)26(31)24(20-22-13-9-6-10-14-22)29(27(28)32)16-18-34-4-2/h5-14,23-26,30-31H,3-4,15-20H2,1-2H3/t23-,24-,25+,26+/m1/s1
InChIKey
MPOLZPRZMBTQLP-XPGKHFPBSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1,3-bis(2-ethoxyethyl)-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

33
Patents

470.27808 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.28536 217.2
[M+Na]+ 493.26730 219.0
[M-H]- 469.27080 221.4
[M+NH4]+ 488.31190 220.7
[M+K]+ 509.24124 219.2
[M+H-H2O]+ 453.27534 205.8
[M+HCOO]- 515.27628 229.1
[M+CH3COO]- 529.29193 233.5
[M+Na-2H]- 491.25275 212.8
[M]+ 470.27753 216.5
[M]- 470.27863 216.5
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.