CID 16730017

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

Structural Information

Molecular Formula
C38H47N4O8P
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)N)CC4=CC(=CC=C4)N)CC5=CC=C(C=C5)O)O)O)OCC
InChI
InChI=1S/C38H47N4O8P/c1-3-49-51(47,50-4-2)25-48-33-17-13-27(14-18-33)22-35-37(45)36(44)34(21-26-11-15-32(43)16-12-26)41(23-28-7-5-9-30(39)19-28)38(46)42(35)24-29-8-6-10-31(40)20-29/h5-20,34-37,43-45H,3-4,21-25,39-40H2,1-2H3/t34-,35-,36+,37+/m1/s1
InChIKey
HXVULPMIZCONOH-MDOFDWFASA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-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

718.3132 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.32048 278.1
[M+Na]+ 741.30242 276.0
[M-H]- 717.30592 285.1
[M+NH4]+ 736.34702 269.8
[M+K]+ 757.27636 280.3
[M+H-H2O]+ 701.31046 261.2
[M+HCOO]- 763.31140 290.4
[M+CH3COO]- 777.32705 281.8
[M+Na-2H]- 739.28787 268.5
[M]+ 718.31265 274.9
[M]- 718.31375 274.9
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.