CID 16730013

(4r,5s,6s,7r)-1,3-dibenzyl-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one

Structural Information

Molecular Formula
C38H45N2O8P
SMILES
CCOP(=O)(COC1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=CC=C3)CC4=CC=CC=C4)CC5=CC=C(C=C5)O)O)O)OCC
InChI
InChI=1S/C38H45N2O8P/c1-3-47-49(45,48-4-2)27-46-33-21-17-29(18-22-33)24-35-37(43)36(42)34(23-28-15-19-32(41)20-16-28)39(25-30-11-7-5-8-12-30)38(44)40(35)26-31-13-9-6-10-14-31/h5-22,34-37,41-43H,3-4,23-27H2,1-2H3/t34-,35-,36+,37+/m1/s1
InChIKey
KSXCESWILZRKJC-MDOFDWFASA-N
Compound name
(4R,5S,6S,7R)-1,3-dibenzyl-4-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-7-[(4-hydroxyphenyl)methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.2914 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.29868 270.2
[M+Na]+ 711.28062 268.4
[M-H]- 687.28412 277.3
[M+NH4]+ 706.32522 263.4
[M+K]+ 727.25456 271.0
[M+H-H2O]+ 671.28866 253.6
[M+HCOO]- 733.28960 281.8
[M+CH3COO]- 747.30525 269.1
[M+Na-2H]- 709.26607 261.5
[M]+ 688.29085 268.8
[M]- 688.29195 268.8
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.