CID 464487

3,4-dioh-1,6-diph-hex-2,5-dinh2, benzpyran-co deriv.

Structural Information

Molecular Formula
C38H32N2O8
SMILES
C1=CC=C(C=C1)C[C@H]([C@H]([C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC(=O)C4=CC=CC=C4O3)O)O)NC(=O)C5=CC(=O)C6=CC=CC=C6O5
InChI
InChI=1S/C38H32N2O8/c41-29-21-33(47-31-17-9-7-15-25(29)31)37(45)39-27(19-23-11-3-1-4-12-23)35(43)36(44)28(20-24-13-5-2-6-14-24)40-38(46)34-22-30(42)26-16-8-10-18-32(26)48-34/h1-18,21-22,27-28,35-36,43-44H,19-20H2,(H,39,45)(H,40,46)/t27-,28+,35-,36+
InChIKey
ZNCXUQOLRJCMMG-UZUVTTTGSA-N
Compound name
N-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(4-oxochromene-2-carbonyl)amino]-1,6-diphenylhexan-2-yl]-4-oxochromene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

644.2159 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.22318 249.2
[M+Na]+ 667.20512 248.3
[M-H]- 643.20862 260.1
[M+NH4]+ 662.24972 244.0
[M+K]+ 683.17906 248.9
[M+H-H2O]+ 627.21316 235.3
[M+HCOO]- 689.21410 260.1
[M+CH3COO]- 703.22975 251.7
[M+Na-2H]- 665.19057 249.7
[M]+ 644.21535 251.2
[M]- 644.21645 251.2
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.