CID 25232582

G-tpp

Structural Information

Molecular Formula
C52H65N3O8P
SMILES
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCCCC[P+](C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)/C)OC)OC(=O)N)\C)C)O)OC
InChI
InChI=1S/C52H64N3O8P/c1-35-31-42-47(54-29-18-7-8-19-30-64(39-22-12-9-13-23-39,40-24-14-10-15-25-40)41-26-16-11-17-27-41)44(56)34-43(49(42)58)55-51(59)36(2)21-20-28-45(61-5)50(63-52(53)60)38(4)33-37(3)48(57)46(32-35)62-6/h9-17,20-28,33-35,37,45-46,48,50,57H,7-8,18-19,29-32H2,1-6H3,(H3-,53,54,55,56,58,59,60)/p+1/b28-20-,36-21+,38-33+/t35-,37+,45+,46+,48-,50+/m1/s1
InChIKey
OAUJLFPWRFHSNE-FEHIUCOBSA-O
Compound name
6-[[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-9-carbamoyloxy-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-19-yl]amino]hexyl-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

188
Patents

890.4509 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.45818 304.2
[M+Na]+ 913.44012 317.8
[M-H]- 889.44362 304.4
[M+NH4]+ 908.48472 308.4
[M+K]+ 929.41406 294.2
[M+H-H2O]+ 873.44816 298.0
[M+HCOO]- 935.44910 308.8
[M+CH3COO]- 949.46475 303.4
[M+Na-2H]- 911.42557 323.3
[M]+ 890.45035 339.9
[M]- 890.45145 339.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe