CID 16729982

[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-n-[(1s)-2-butoxy-1-methyl-2-oxo-ethyl]phosphonamidic acid

Structural Information

Molecular Formula
C42H51N6O8P
SMILES
CCCCOC(=O)[C@H](C)NP(=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/C42H51N6O8P/c1-3-4-20-55-41(51)28(2)46-57(53,54)27-56-33-17-11-16-31(21-33)25-47-36(23-29-12-7-5-8-13-29)38(49)39(50)37(24-30-14-9-6-10-15-30)48(42(47)52)26-32-18-19-35-34(22-32)40(43)45-44-35/h5-19,21-22,28,36-39,49-50H,3-4,20,23-27H2,1-2H3,(H3,43,44,45)(H2,46,53,54)/t28-,36+,37+,38-,39-/m0/s1
InChIKey
WQAKHZIQLRVHBY-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-N-[(2S)-1-butoxy-1-oxopropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.3506 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.35788 256.3
[M+Na]+ 821.33982 259.1
[M-H]- 797.34332 249.8
[M+NH4]+ 816.38442 255.0
[M+K]+ 837.31376 238.9
[M+H-H2O]+ 781.34786 231.1
[M+HCOO]- 843.34880 256.3
[M+CH3COO]- 857.36445 291.3
[M+Na-2H]- 819.32527 261.8
[M]+ 798.35005 273.7
[M]- 798.35115 273.7
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.