CID 3009304

152928-75-1

Structural Information

Molecular Formula
C31H42N2O7
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCCCC(=O)O)CCCCCC(=O)O)CC3=CC=CC=C3)O)O
InChI
InChI=1S/C31H42N2O7/c34-27(35)17-9-3-11-19-32-25(21-23-13-5-1-6-14-23)29(38)30(39)26(22-24-15-7-2-8-16-24)33(31(32)40)20-12-4-10-18-28(36)37/h1-2,5-8,13-16,25-26,29-30,38-39H,3-4,9-12,17-22H2,(H,34,35)(H,36,37)/t25-,26-,29+,30+/m1/s1
InChIKey
XGEGDSLAQZJGCW-HHGOQMMWSA-N
Compound name
6-[(4R,5S,6S,7R)-4,7-dibenzyl-3-(5-carboxypentyl)-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.2992 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.30648 234.5
[M+Na]+ 577.28842 233.2
[M-H]- 553.29192 235.7
[M+NH4]+ 572.33302 232.9
[M+K]+ 593.26236 233.9
[M+H-H2O]+ 537.29646 223.3
[M+HCOO]- 599.29740 241.2
[M+CH3COO]- 613.31305 245.3
[M+Na-2H]- 575.27387 226.3
[M]+ 554.29865 232.1
[M]- 554.29975 232.1
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.