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]+ 599.409476 248.5
[M+Na]+ 621.391418 260.2
[M-H]- 597.394924 250.8
[M+NH4]+ 616.436023 259.9
[M+K]+ 637.365358 261.3
[M+H-H2O]+ 581.399460 251.6
[M+HCOO]- 643.400401 246.7
[M+CH3COO]- 657.416051 261.0
[M+Na-2H]- 619.376866 241.4
[M]+ 598.40165142 246.2
[M]- 598.40274858 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.