CID 16729991

Schembl13538487

Structural Information

Molecular Formula
C52H55N6O7P
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)(OCC4=CC=CC=C4)OCC5=CC=CC=C5)CC6=CC7=C(C=C6)NN=C7N)CC8=CC=CC=C8)O)O
InChI
InChI=1S/C52H55N6O7P/c53-50-44-30-42(25-26-45(44)55-56-50)34-58-47(32-38-17-7-2-8-18-38)49(60)48(59)46(31-37-15-5-1-6-16-37)57(52(58)62)33-41-23-13-24-43(29-41)51(61)54-27-14-28-66(63,64-35-39-19-9-3-10-20-39)65-36-40-21-11-4-12-22-40/h1-13,15-26,29-30,46-49,59-60H,14,27-28,31-36H2,(H,54,61)(H3,53,55,56)/t46-,47-,48+,49+/m1/s1
InChIKey
VMFIADJRGAPUPP-QTIZPXICSA-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]-N-[3-bis(phenylmethoxy)phosphorylpropyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

906.38696 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.39424 263.8
[M+Na]+ 929.37618 269.8
[M-H]- 905.37968 259.5
[M+NH4]+ 924.42078 264.2
[M+K]+ 945.35012 248.2
[M+H-H2O]+ 889.38422 237.7
[M+HCOO]- 951.38516 265.3
[M+CH3COO]- 965.40081 268.2
[M+Na-2H]- 927.36163 270.6
[M]+ 906.38641 288.3
[M]- 906.38751 288.3
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