CID 16729973

Schembl13538426

Structural Information

Molecular Formula
C35H38N5O7P
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)OCP(=O)(O)O)CC4=CC5=C(C=C4)NN=C5N)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C35H38N5O7P/c36-34-28-17-26(13-16-29(28)37-38-34)21-40-31(19-24-9-5-2-6-10-24)33(42)32(41)30(18-23-7-3-1-4-8-23)39(35(40)43)20-25-11-14-27(15-12-25)47-22-48(44,45)46/h1-17,30-33,41-42H,18-22H2,(H3,36,37,38)(H2,44,45,46)/t30-,31-,32+,33+/m1/s1
InChIKey
YMZIQBWBSSQGFB-FYZVQMPESA-N
Compound name
[4-[[(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]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

671.2509 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.25818 263.0
[M+Na]+ 694.24012 263.5
[M-H]- 670.24362 268.6
[M+NH4]+ 689.28472 255.8
[M+K]+ 710.21406 264.0
[M+H-H2O]+ 654.24816 247.1
[M+HCOO]- 716.24910 272.2
[M+CH3COO]- 730.26475 264.7
[M+Na-2H]- 692.22557 255.7
[M]+ 671.25035 257.2
[M]- 671.25145 257.2
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

patents stripe