CID 156019392

Chembl4646511

Structural Information

Molecular Formula
C53H67N3O8P
SMILES
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H](C[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/C53H66N3O8P/c1-36-31-44-49(55-29-18-7-8-19-30-65(41-23-12-9-13-24-41,42-25-14-10-15-26-42)43-27-16-11-17-28-43)46(57)35-45(51(44)59)56-52(60)37(2)21-20-22-40(62-5)34-47(64-53(54)61)38(3)33-39(4)50(58)48(32-36)63-6/h9-17,20-28,33,35-36,39-40,47-48,50,58H,7-8,18-19,29-32,34H2,1-6H3,(H3-,54,55,56,57,59,60,61)/p+1/b22-20-,37-21+,38-33+/t36-,39+,40+,47-,48+,50-/m1/s1
InChIKey
PMARJMMYAAMURY-FATWHCHZSA-O
Compound name
6-[[(4E,6Z,8R,10R,11E,13S,14R,15S,17R)-10-carbamoyloxy-14-hydroxy-8,15-dimethoxy-4,11,13,17-tetramethyl-3,21,23-trioxo-2-azabicyclo[17.3.1]tricosa-1(22),4,6,11,19-pentaen-20-yl]amino]hexyl-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

904.46655 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.47383 306.1
[M+Na]+ 927.45577 319.6
[M-H]- 903.45927 306.3
[M+NH4]+ 922.50037 310.3
[M+K]+ 943.42971 295.9
[M+H-H2O]+ 887.46381 277.7
[M+HCOO]- 949.46475 310.6
[M+CH3COO]- 963.48040 304.9
[M+Na-2H]- 925.44122 325.3
[M]+ 904.46600 341.8
[M]- 904.46710 341.8
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

No patent data available for this compound.