CID 463354

(4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-methylbut-3-enyl)-1,3-diazepan-2-one

Structural Information

Molecular Formula
C29H38N2O3
SMILES
CC(CN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC(C)C=C)CC2=CC=CC=C2)O)O)CC3=CC=CC=C3)C=C
InChI
InChI=1S/C29H38N2O3/c1-5-21(3)19-30-25(17-23-13-9-7-10-14-23)27(32)28(33)26(18-24-15-11-8-12-16-24)31(29(30)34)20-22(4)6-2/h5-16,21-22,25-28,32-33H,1-2,17-20H2,3-4H3/t21?,22?,25-,26-,27+,28+/m1/s1
InChIKey
MEAZDLXPFMPJNE-UPKFRLNPSA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis(2-methylbut-3-enyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.28824 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.29552 215.9
[M+Na]+ 485.27746 217.5
[M-H]- 461.28096 220.1
[M+NH4]+ 480.32206 219.7
[M+K]+ 501.25140 215.8
[M+H-H2O]+ 445.28550 205.5
[M+HCOO]- 507.28644 225.5
[M+CH3COO]- 521.30209 235.4
[M+Na-2H]- 483.26291 208.5
[M]+ 462.28769 211.0
[M]- 462.28879 211.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.