CID 16729983

[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-ethoxy-1-methyl-2-oxo-ethyl]phosphonamidic acid

Structural Information

Molecular Formula
C40H47N6O8P
SMILES
CCOC(=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/C40H47N6O8P/c1-3-53-39(49)26(2)44-55(51,52)25-54-31-16-10-15-29(19-31)23-45-34(21-27-11-6-4-7-12-27)36(47)37(48)35(22-28-13-8-5-9-14-28)46(40(45)50)24-30-17-18-33-32(20-30)38(41)43-42-33/h4-20,26,34-37,47-48H,3,21-25H2,1-2H3,(H3,41,42,43)(H2,44,51,52)/t26-,34+,35+,36-,37-/m0/s1
InChIKey
VYVFEKLFGJWPDT-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-N-[(2S)-1-ethoxy-1-oxopropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.3193 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.32658 250.7
[M+Na]+ 793.30852 253.6
[M-H]- 769.31202 244.3
[M+NH4]+ 788.35312 249.5
[M+K]+ 809.28246 233.6
[M+H-H2O]+ 753.31656 225.7
[M+HCOO]- 815.31750 251.0
[M+CH3COO]- 829.33315 286.5
[M+Na-2H]- 791.29397 256.2
[M]+ 770.31875 268.1
[M]- 770.31985 268.1
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.