CID 23428097

(6e,10e,12e,14e,16e,18e,20e,22e)-4-hydroxy-25-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,7,10,14,19,23-hexamethylpentacosa-6,10,12,14,16,18,20,22-octaen-24-yne-2,9-dione

Structural Information

Molecular Formula
C40H54O4
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C/C(=C(\C)/CC(CC(=O)C)O)/C)/C)/C
InChI
InChI=1S/C40H54O4/c1-28(17-13-18-30(3)21-22-38-34(7)24-37(43)27-40(38,9)10)15-11-12-16-29(2)19-14-20-31(4)39(44)25-33(6)32(5)23-36(42)26-35(8)41/h11-20,36-37,42-43H,23-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,33-32+/t36?,37-/m1/s1
InChIKey
LGLPDUBVWXHHHU-HUJBFANOSA-N
Compound name
(6E,10E,12E,14E,16E,18E,20E,22E)-4-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6,7,10,14,19,23-hexamethylpentacosa-6,10,12,14,16,18,20,22-octaen-24-yne-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.4022 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.40948 248.5
[M+Na]+ 621.39142 260.2
[M-H]- 597.39492 250.8
[M+NH4]+ 616.43602 259.9
[M+K]+ 637.36536 261.3
[M+H-H2O]+ 581.39946 251.6
[M+HCOO]- 643.40040 246.7
[M+CH3COO]- 657.41605 261.0
[M+Na-2H]- 619.37687 241.4
[M]+ 598.40165 246.2
[M]- 598.40275 246.2
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

No patent data available for this compound.