CID 16730018

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

Structural Information

Molecular Formula
C38H47N4O7P
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=CC=C5)O)O)OCC
InChI
InChI=1S/C38H47N4O7P/c1-3-48-50(46,49-4-2)26-47-33-18-16-28(17-19-33)23-35-37(44)36(43)34(22-27-10-6-5-7-11-27)41(24-29-12-8-14-31(39)20-29)38(45)42(35)25-30-13-9-15-32(40)21-30/h5-21,34-37,43-44H,3-4,22-26,39-40H2,1-2H3/t34-,35-,36+,37+/m1/s1
InChIKey
HZZRNLOGVZWCQA-MDOFDWFASA-N
Compound name
(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4-benzyl-7-[[4-(diethoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.31824 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.32552 275.5
[M+Na]+ 725.30746 273.6
[M-H]- 701.31096 283.3
[M+NH4]+ 720.35206 268.3
[M+K]+ 741.28140 276.8
[M+H-H2O]+ 685.31550 258.3
[M+HCOO]- 747.31644 289.2
[M+CH3COO]- 761.33209 279.8
[M+Na-2H]- 723.29291 266.3
[M]+ 702.31769 272.2
[M]- 702.31879 272.2
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.