CID 16730003

(s)-lactic acid, 2-[[[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]propoxy]methyl]hydroxyphosphinyl]-, butyl ester, (2s)-

Structural Information

Molecular Formula
C38H50N5O9P
SMILES
CCCCOC(=O)[C@H](C)OP(=O)(COCCCN1[C@@H]([C@@H]([C@H]([C@H](N(C1=O)CC2=CC3=C(C=C2)NN=C3N)CC4=CC=CC=C4)O)O)CC5=CC=CC=C5)O
InChI
InChI=1S/C38H50N5O9P/c1-3-4-20-51-37(46)26(2)52-53(48,49)25-50-19-11-18-42-32(22-27-12-7-5-8-13-27)34(44)35(45)33(23-28-14-9-6-10-15-28)43(38(42)47)24-29-16-17-31-30(21-29)36(39)41-40-31/h5-10,12-17,21,26,32-35,44-45H,3-4,11,18-20,22-25H2,1-2H3,(H,48,49)(H3,39,40,41)/t26-,32+,33+,34-,35-/m0/s1
InChIKey
ZASSEDJIROMFGR-WXEQKRHJSA-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]propoxymethyl-[(2S)-1-butoxy-1-oxopropan-2-yl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

751.3346 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.34188 276.9
[M+Na]+ 774.32382 273.4
[M-H]- 750.32732 279.7
[M+NH4]+ 769.36842 267.2
[M+K]+ 790.29776 277.2
[M+H-H2O]+ 734.33186 261.0
[M+HCOO]- 796.33280 284.5
[M+CH3COO]- 810.34845 280.3
[M+Na-2H]- 772.30927 252.6
[M]+ 751.33405 276.4
[M]- 751.33515 276.4
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.