CID 16729980

Schembl13538452

Structural Information

Molecular Formula
C47H46N5O7P
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)(OC4=CC=CC=C4)OC5=CC=CC=C5)CC6=CC7=C(C=C6)NN=C7N)CC8=CC=CC=C8)O)O
InChI
InChI=1S/C47H46N5O7P/c48-46-40-27-36(24-25-41(40)49-50-46)31-52-43(29-34-16-7-2-8-17-34)45(54)44(53)42(28-33-14-5-1-6-15-33)51(47(52)55)30-35-18-13-23-39(26-35)57-32-60(56,58-37-19-9-3-10-20-37)59-38-21-11-4-12-22-38/h1-27,42-45,53-54H,28-32H2,(H3,48,49,50)/t42-,43-,44+,45+/m1/s1
InChIKey
WCKDDWWKXVYHDV-IRJAKFTQSA-N
Compound name
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-(diphenoxyphosphorylmethoxy)phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

823.3135 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.32078 287.8
[M+Na]+ 846.30272 285.4
[M-H]- 822.30622 298.9
[M+NH4]+ 841.34732 274.6
[M+K]+ 862.27666 286.0
[M+H-H2O]+ 806.31076 268.7
[M+HCOO]- 868.31170 296.5
[M+CH3COO]- 882.32735 285.4
[M+Na-2H]- 844.28817 280.1
[M]+ 823.31295 281.9
[M]- 823.31405 281.9
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