CID 471482

167826-88-2

Structural Information

Molecular Formula
C31H48N2O3
SMILES
CCC(CC)C[C@@H]1[C@@H]([C@H]([C@H](N(C(=O)N1CC2=CCCC=C2)CC3=CC=CC=C3)CC(CC)CC)O)O
InChI
InChI=1S/C31H48N2O3/c1-5-23(6-2)19-27-29(34)30(35)28(20-24(7-3)8-4)33(22-26-17-13-10-14-18-26)31(36)32(27)21-25-15-11-9-12-16-25/h9,11-13,15-18,23-24,27-30,34-35H,5-8,10,14,19-22H2,1-4H3/t27-,28-,29+,30+/m1/s1
InChIKey
OBPQHZUVRTZNBQ-XAZDILKDSA-N
Compound name
(4R,5S,6S,7R)-1-benzyl-3-(cyclohexa-1,5-dien-1-ylmethyl)-4,7-bis(2-ethylbutyl)-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

496.3665 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.37378 226.6
[M+Na]+ 519.35572 225.8
[M-H]- 495.35922 229.9
[M+NH4]+ 514.40032 229.2
[M+K]+ 535.32966 224.9
[M+H-H2O]+ 479.36376 215.6
[M+HCOO]- 541.36470 233.8
[M+CH3COO]- 555.38035 242.4
[M+Na-2H]- 517.34117 217.4
[M]+ 496.36595 222.2
[M]- 496.36705 222.2
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.