CID 164756472

132-hydroxy-pheofarnesin a

Structural Information

Molecular Formula
C50H64N4O6
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C([C@@](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)C)C4=N3)(C(=O)OC)O)O)C)C
InChI
InChI=1S/C50H64N4O6/c1-12-34-30(7)37-24-39-32(9)36(20-21-43(55)60-23-22-29(6)19-15-18-28(5)17-14-16-27(3)4)46(53-39)45-47-44(48(56)50(45,58)49(57)59-11)33(10)40(54-47)26-42-35(13-2)31(8)38(52-42)25-41(34)51-37/h12,22,24-28,32,36,53,56,58H,1,13-21,23H2,2-11H3/b29-22+,39-24?,41-25?,42-26?,46-45?/t28?,32-,36-,50-/m0/s1
InChIKey
GAXOXAGBZQQLQO-QZTTXMMESA-N
Compound name
methyl (3S,21S,22S)-16-ethenyl-11-ethyl-3,4-dihydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-3,7,11-trimethyldodec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

816.4826 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.48988 288.7
[M+Na]+ 839.47182 299.8
[M-H]- 815.47532 290.4
[M+NH4]+ 834.51642 292.5
[M+K]+ 855.44576 291.3
[M+H-H2O]+ 799.47986 268.5
[M+HCOO]- 861.48080 292.9
[M+CH3COO]- 875.49645 293.9
[M+Na-2H]- 837.45727 280.7
[M]+ 816.48205 311.2
[M]- 816.48315 311.2
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