CID 16729984

(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]-, butyl ester

Structural Information

Molecular Formula
C42H50N5O9P
SMILES
CCCCOC(=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/C42H50N5O9P/c1-3-4-20-54-41(50)28(2)56-57(52,53)27-55-33-17-11-16-31(21-33)25-46-36(23-29-12-7-5-8-13-29)38(48)39(49)37(24-30-14-9-6-10-15-30)47(42(46)51)26-32-18-19-35-34(22-32)40(43)45-44-35/h5-19,21-22,28,36-39,48-49H,3-4,20,23-27H2,1-2H3,(H,52,53)(H3,43,44,45)/t28-,36+,37+,38-,39-/m0/s1
InChIKey
MDSXYIDPFYTQFT-PJDBBATPSA-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-butoxy-1-oxopropan-2-yl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

799.3346 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.34188 254.7
[M+Na]+ 822.32382 257.7
[M-H]- 798.32732 248.5
[M+NH4]+ 817.36842 253.3
[M+K]+ 838.29776 236.1
[M+H-H2O]+ 782.33186 268.9
[M+HCOO]- 844.33280 254.8
[M+CH3COO]- 858.34845 288.2
[M+Na-2H]- 820.30927 258.3
[M]+ 799.33405 270.1
[M]- 799.33515 270.1
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.