CID 16730028

L-alanine, n-[[[4-[[(4r,5s,6s,7r)-hexahydro-5,6-dihydroxy-2-oxo-1,3,7-tris(phenylmethyl)-1h-1,3-diazepin-4-yl]methyl]phenoxy]methyl]hydroxyphosphinyl]-, ethyl ester

Structural Information

Molecular Formula
C39H46N3O8P
SMILES
CCOC(=O)[C@H](C)NP(=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=CC=C5)O)O)O
InChI
InChI=1S/C39H46N3O8P/c1-3-49-38(45)28(2)40-51(47,48)27-50-33-21-19-30(20-22-33)24-35-37(44)36(43)34(23-29-13-7-4-8-14-29)41(25-31-15-9-5-10-16-31)39(46)42(35)26-32-17-11-6-12-18-32/h4-22,28,34-37,43-44H,3,23-27H2,1-2H3,(H2,40,47,48)/t28-,34+,35+,36-,37-/m0/s1
InChIKey
RXKXDSUCMOJUGR-ZTOBJXLXSA-N
Compound name
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-[[4-[[(4R,5S,6S,7R)-1,3,7-tribenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-4-yl]methyl]phenoxy]methyl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.30225 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.30953 271.2
[M+Na]+ 738.29147 267.1
[M-H]- 714.29497 278.0
[M+NH4]+ 733.33607 262.7
[M+K]+ 754.26541 271.1
[M+H-H2O]+ 698.29951 254.9
[M+HCOO]- 760.30045 282.1
[M+CH3COO]- 774.31610 276.0
[M+Na-2H]- 736.27692 262.5
[M]+ 715.30170 267.6
[M]- 715.30280 267.6
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.