CID 471479

Xn127

Structural Information

Molecular Formula
C27H40N2O3
SMILES
CC(C)C[C@@H]1[C@@H]([C@H]([C@H](N(C(=O)N1CC2=CCCC=C2)CC3=CC=CC=C3)CC(C)C)O)O
InChI
InChI=1S/C27H40N2O3/c1-19(2)15-23-25(30)26(31)24(16-20(3)4)29(18-22-13-9-6-10-14-22)27(32)28(23)17-21-11-7-5-8-12-21/h5,7-9,11-14,19-20,23-26,30-31H,6,10,15-18H2,1-4H3/t23-,24-,25+,26+/m1/s1
InChIKey
IMZZHVHPPUNPKB-XPGKHFPBSA-N
Compound name
(4R,5S,6S,7R)-1-benzyl-3-(cyclohexa-1,5-dien-1-ylmethyl)-5,6-dihydroxy-4,7-bis(2-methylpropyl)-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.3039 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.31118 210.2
[M+Na]+ 463.29312 211.2
[M-H]- 439.29662 214.4
[M+NH4]+ 458.33772 215.1
[M+K]+ 479.26706 211.1
[M+H-H2O]+ 423.30116 200.0
[M+HCOO]- 485.30210 218.8
[M+CH3COO]- 499.31775 231.6
[M+Na-2H]- 461.27857 202.9
[M]+ 440.30335 204.7
[M]- 440.30445 204.7
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.