CID 16729995

Schembl13538492

Structural Information

Molecular Formula
C34H34N2O6
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)O)CC4=CC(=CC=C4)C(=O)O)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C34H34N2O6/c37-28-16-14-25(15-17-28)21-35-29(19-23-8-3-1-4-9-23)31(38)32(39)30(20-24-10-5-2-6-11-24)36(34(35)42)22-26-12-7-13-27(18-26)33(40)41/h1-18,29-32,37-39H,19-22H2,(H,40,41)/t29-,30-,31+,32+/m1/s1
InChIKey
OKGZJELDKFBNFF-ZRTHHSRSSA-N
Compound name
3-[[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

566.2417 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.24898 243.4
[M+Na]+ 589.23092 244.8
[M-H]- 565.23442 251.4
[M+NH4]+ 584.27552 240.7
[M+K]+ 605.20486 244.3
[M+H-H2O]+ 549.23896 230.7
[M+HCOO]- 611.23990 251.3
[M+CH3COO]- 625.25555 245.9
[M+Na-2H]- 587.21637 236.9
[M]+ 566.24115 237.2
[M]- 566.24225 237.2
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

patents stripe