CID 16729981

Schembl13538453

Structural Information

Molecular Formula
C41H42N5O7P
SMILES
C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC(=CC=C3)OCP(=O)(O)OC4=CC=CC=C4)CC5=CC6=C(C=C5)NN=C6N)CC7=CC=CC=C7)O)O
InChI
InChI=1S/C41H42N5O7P/c42-40-34-22-31(19-20-35(34)43-44-40)26-46-37(24-29-13-6-2-7-14-29)39(48)38(47)36(23-28-11-4-1-5-12-28)45(41(46)49)25-30-15-10-18-33(21-30)52-27-54(50,51)53-32-16-8-3-9-17-32/h1-22,36-39,47-48H,23-27H2,(H,50,51)(H3,42,43,44)/t36-,37-,38+,39+/m1/s1
InChIKey
JJEUICPFHZLYNI-AJWAGCPHSA-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-phenoxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

747.28217 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.28945 276.5
[M+Na]+ 770.27139 275.5
[M-H]- 746.27489 285.0
[M+NH4]+ 765.31599 266.3
[M+K]+ 786.24533 276.0
[M+H-H2O]+ 730.27943 258.9
[M+HCOO]- 792.28037 285.5
[M+CH3COO]- 806.29602 275.3
[M+Na-2H]- 768.25684 269.0
[M]+ 747.28162 270.8
[M]- 747.28272 270.8
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