CID 16729985

(s)-lactic acid, n-[[[3-[[(4r,5s,6s,7r)-3-[(3-amino-1h-indazol-5-yl)methyl]hexahydro-5,6-dihydroxy-2-oxo-4,7-bis(phenylmethyl)-1h-1,3-diazepin-1-yl]methyl]phenoxy]methyl]hydroxyphosphinyl]-, ethyl ester

Structural Information

Molecular Formula
C40H46N5O9P
SMILES
CCOC(=O)[C@H](C)OP(=O)(COC1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6)O
InChI
InChI=1S/C40H46N5O9P/c1-3-52-39(48)26(2)54-55(50,51)25-53-31-16-10-15-29(19-31)23-44-34(21-27-11-6-4-7-12-27)36(46)37(47)35(22-28-13-8-5-9-14-28)45(40(44)49)24-30-17-18-33-32(20-30)38(41)43-42-33/h4-20,26,34-37,46-47H,3,21-25H2,1-2H3,(H,50,51)(H3,41,42,43)/t26-,34+,35+,36-,37-/m0/s1
InChIKey
JKJIQJOJSHKKCO-XJCPCOKRSA-N
Compound name
[3-[[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]methyl]phenoxy]methyl-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

771.30334 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.31062 249.2
[M+Na]+ 794.29256 252.2
[M-H]- 770.29606 243.0
[M+NH4]+ 789.33716 247.9
[M+K]+ 810.26650 230.9
[M+H-H2O]+ 754.30060 262.5
[M+HCOO]- 816.30154 249.4
[M+CH3COO]- 830.31719 283.4
[M+Na-2H]- 792.27801 252.6
[M]+ 771.30279 264.6
[M]- 771.30389 264.6
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.