CID 16730002

(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]-, ethyl ester, (2s)-

Structural Information

Molecular Formula
C36H46N5O9P
SMILES
CCOC(=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/C36H46N5O9P/c1-3-49-35(44)24(2)50-51(46,47)23-48-18-10-17-40-30(20-25-11-6-4-7-12-25)32(42)33(43)31(21-26-13-8-5-9-14-26)41(36(40)45)22-27-15-16-29-28(19-27)34(37)39-38-29/h4-9,11-16,19,24,30-33,42-43H,3,10,17-18,20-23H2,1-2H3,(H,46,47)(H3,37,38,39)/t24-,30+,31+,32-,33-/m0/s1
InChIKey
BLERGYKZMREEAX-PBVNQKCJSA-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-ethoxy-1-oxopropan-2-yl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

723.30334 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.31062 269.8
[M+Na]+ 746.29256 267.2
[M-H]- 722.29606 273.0
[M+NH4]+ 741.33716 261.2
[M+K]+ 762.26650 271.2
[M+H-H2O]+ 706.30060 254.3
[M+HCOO]- 768.30154 278.1
[M+CH3COO]- 782.31719 275.4
[M+Na-2H]- 744.27801 246.8
[M]+ 723.30279 268.9
[M]- 723.30389 268.9
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.