CID 16729976

Schembl13538457

Structural Information

Molecular Formula
C52H56N5O7P
SMILES
CC(C)NC1=NNC2=C1C=C(C=C2)CN3[C@@H]([C@@H]([C@H]([C@H](N(C3=O)CC4=CC(=CC=C4)OCP(=O)(OCC5=CC=CC=C5)OCC6=CC=CC=C6)CC7=CC=CC=C7)O)O)CC8=CC=CC=C8
InChI
InChI=1S/C52H56N5O7P/c1-37(2)53-51-45-29-43(26-27-46(45)54-55-51)33-57-48(31-39-18-9-4-10-19-39)50(59)49(58)47(30-38-16-7-3-8-17-38)56(52(57)60)32-42-24-15-25-44(28-42)62-36-65(61,63-34-40-20-11-5-12-21-40)64-35-41-22-13-6-14-23-41/h3-29,37,47-50,58-59H,30-36H2,1-2H3,(H2,53,54,55)/t47-,48-,49+,50+/m1/s1
InChIKey
YNUFTVGFMRLIIP-NAZFTMCISA-N
Compound name
(4R,5S,6S,7R)-4,7-dibenzyl-1-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-3-[[3-(propan-2-ylamino)-1H-indazol-5-yl]methyl]-1,3-diazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

893.3917 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.39898 300.9
[M+Na]+ 916.38092 295.7
[M-H]- 892.38442 311.5
[M+NH4]+ 911.42552 285.1
[M+K]+ 932.35486 297.1
[M+H-H2O]+ 876.38896 281.3
[M+HCOO]- 938.38990 307.7
[M+CH3COO]- 952.40555 296.7
[M+Na-2H]- 914.36637 291.6
[M]+ 893.39115 296.4
[M]- 893.39225 296.4
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