CID 16729993

Schembl13538491

Structural Information

Molecular Formula
C49H55N6O9P
SMILES
CCOC(=O)[C@H](C)OP(=O)(CCCNC(=O)C1=CC=CC(=C1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)CC3=CC4=C(C=C3)NN=C4N)CC5=CC=CC=C5)O)O)CC6=CC=CC=C6)OC7=CC=CC=C7
InChI
InChI=1S/C49H55N6O9P/c1-3-62-48(59)33(2)63-65(61,64-39-21-11-6-12-22-39)26-14-25-51-47(58)38-20-13-19-36(27-38)31-54-42(29-34-15-7-4-8-16-34)44(56)45(57)43(30-35-17-9-5-10-18-35)55(49(54)60)32-37-23-24-41-40(28-37)46(50)53-52-41/h4-13,15-24,27-28,33,42-45,56-57H,3,14,25-26,29-32H2,1-2H3,(H,51,58)(H3,50,52,53)/t33-,42+,43+,44-,45-,65?/m0/s1
InChIKey
WAPISTNGTZZIMS-SHPCYSPMSA-N
Compound name
ethyl (2S)-2-[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]propyl-phenoxyphosphoryl]oxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

902.37683 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.38411 267.5
[M+Na]+ 925.36605 271.3
[M-H]- 901.36955 263.3
[M+NH4]+ 920.41065 267.2
[M+K]+ 941.33999 249.5
[M+H-H2O]+ 885.37409 241.3
[M+HCOO]- 947.37503 268.2
[M+CH3COO]- 961.39068 271.1
[M+Na-2H]- 923.35150 274.6
[M]+ 902.37628 290.5
[M]- 902.37738 290.5
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