CID 16730021

[4-[[(4r,5s,6s,7r)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] n-(2-diethoxyphosphorylethyl)carbamate

Structural Information

Molecular Formula
C41H52N5O9P
SMILES
CCOP(=O)(CCNC(=O)OC1=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)OC)O)O)OCC
InChI
InChI=1S/C41H52N5O9P/c1-4-53-56(51,54-5-2)21-20-44-40(49)55-35-18-14-29(15-19-35)25-37-39(48)38(47)36(24-28-12-16-34(52-3)17-13-28)45(26-30-8-6-10-32(42)22-30)41(50)46(37)27-31-9-7-11-33(43)23-31/h6-19,22-23,36-39,47-48H,4-5,20-21,24-27,42-43H2,1-3H3,(H,44,49)/t36-,37-,38+,39+/m1/s1
InChIKey
GCLVFZBVPLTSGX-AJWAGCPHSA-N
Compound name
[4-[[(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-5,6-dihydroxy-7-[(4-methoxyphenyl)methyl]-2-oxo-1,3-diazepan-4-yl]methyl]phenyl] N-(2-diethoxyphosphorylethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

789.3503 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.35758 264.0
[M+Na]+ 812.33952 266.3
[M-H]- 788.34302 258.8
[M+NH4]+ 807.38412 262.9
[M+K]+ 828.31346 244.8
[M+H-H2O]+ 772.34756 240.0
[M+HCOO]- 834.34850 264.2
[M+CH3COO]- 848.36415 297.4
[M+Na-2H]- 810.32497 279.5
[M]+ 789.34975 280.2
[M]- 789.35085 280.2
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.