CID 16730001

Schembl13538462

Structural Information

Molecular Formula
C31H38N5O7P
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CCCOCP(=O)(O)O)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O)O
InChI
InChI=1S/C31H38N5O7P/c32-30-24-16-23(12-13-25(24)33-34-30)19-36-27(18-22-10-5-2-6-11-22)29(38)28(37)26(17-21-8-3-1-4-9-21)35(31(36)39)14-7-15-43-20-44(40,41)42/h1-6,8-13,16,26-29,37-38H,7,14-15,17-20H2,(H3,32,33,34)(H2,40,41,42)/t26-,27-,28+,29+/m1/s1
InChIKey
XIUSTGPFOUPZCX-GKQHHHCTSA-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]propoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

623.2509 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.25818 252.6
[M+Na]+ 646.24012 253.3
[M-H]- 622.24362 255.2
[M+NH4]+ 641.28472 247.8
[M+K]+ 662.21406 253.7
[M+H-H2O]+ 606.24816 237.5
[M+HCOO]- 668.24910 262.5
[M+CH3COO]- 682.26475 256.3
[M+Na-2H]- 644.22557 245.7
[M]+ 623.25035 248.0
[M]- 623.25145 248.0
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