CID 16729992

Schembl13538498

Structural Information

Molecular Formula
C38H43N6O7P
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)C(=O)NCCCP(=O)(O)O)CC4=CC5=C(C=C4)NN=C5N)CC6=CC=CC=C6)O)O
InChI
InChI=1S/C38H43N6O7P/c39-36-30-20-28(15-16-31(30)41-42-36)24-44-33(22-26-11-5-2-6-12-26)35(46)34(45)32(21-25-9-3-1-4-10-25)43(38(44)48)23-27-13-7-14-29(19-27)37(47)40-17-8-18-52(49,50)51/h1-7,9-16,19-20,32-35,45-46H,8,17-18,21-24H2,(H,40,47)(H3,39,41,42)(H2,49,50,51)/t32-,33-,34+,35+/m1/s1
InChIKey
GCIDUVNAFVNHTI-WDKGQIBQSA-N
Compound name
3-[[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]benzoyl]amino]propylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

726.2931 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.30038 273.0
[M+Na]+ 749.28232 245.6
[M-H]- 725.28582 235.2
[M+NH4]+ 744.32692 241.2
[M+K]+ 765.25626 272.6
[M+H-H2O]+ 709.29036 257.0
[M+HCOO]- 771.29130 242.8
[M+CH3COO]- 785.30695 277.3
[M+Na-2H]- 747.26777 247.2
[M]+ 726.29255 258.4
[M]- 726.29365 258.4
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