CID 16729996

3-[[(4r,5s,6s,7r)-4,7-dibenzyl-5,6-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2-oxo-1,3-diazepan-1-yl]methyl]-n-(3-diethoxyphosphorylpropyl)benzamide

Structural Information

Molecular Formula
C41H50N3O8P
SMILES
CCOP(=O)(CCCNC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5)OCC
InChI
InChI=1S/C41H50N3O8P/c1-3-51-53(50,52-4-2)24-12-23-42-40(48)34-18-11-17-33(25-34)29-44-37(27-31-15-9-6-10-16-31)39(47)38(46)36(26-30-13-7-5-8-14-30)43(41(44)49)28-32-19-21-35(45)22-20-32/h5-11,13-22,25,36-39,45-47H,3-4,12,23-24,26-29H2,1-2H3,(H,42,48)/t36-,37-,38+,39+/m1/s1
InChIKey
XLRNAZFGYCPPFQ-AJWAGCPHSA-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]-N-(3-diethoxyphosphorylpropyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.33356 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.34084 281.5
[M+Na]+ 766.32278 277.5
[M-H]- 742.32628 288.1
[M+NH4]+ 761.36738 272.2
[M+K]+ 782.29672 280.7
[M+H-H2O]+ 726.33082 264.5
[M+HCOO]- 788.33176 292.4
[M+CH3COO]- 802.34741 281.6
[M+Na-2H]- 764.30823 272.0
[M]+ 743.33301 279.2
[M]- 743.33411 279.2
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.