CID 463330

153181-50-1

Structural Information

Molecular Formula
C27H38N2O3
SMILES
CC(C)CN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC(C)C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3
InChI
InChI=1S/C27H38N2O3/c1-19(2)17-28-23(15-21-11-7-5-8-12-21)25(30)26(31)24(16-22-13-9-6-10-14-22)29(27(28)32)18-20(3)4/h5-14,19-20,23-26,30-31H,15-18H2,1-4H3/t23-,24-,25+,26+/m1/s1
InChIKey
FTNYZEKSGWZDIC-XPGKHFPBSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-methylpropyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

438.28824 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.29552 209.5
[M+Na]+ 461.27746 211.4
[M-H]- 437.28096 214.0
[M+NH4]+ 456.32206 214.5
[M+K]+ 477.25140 211.2
[M+H-H2O]+ 421.28550 199.3
[M+HCOO]- 483.28644 219.4
[M+CH3COO]- 497.30209 231.2
[M+Na-2H]- 459.26291 203.1
[M]+ 438.28769 205.3
[M]- 438.28879 205.3
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.