CID 102309795

(6r)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one

Structural Information

Molecular Formula
C40H52O2
SMILES
CC1=C(C(C[C@H](C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(C)C)/C)/C
InChI
InChI=1S/C40H52O2/c1-30(2)17-13-20-33(5)23-15-25-34(6)24-14-21-31(3)18-11-12-19-32(4)22-16-26-35(7)27-28-37-36(8)39(42)38(41)29-40(37,9)10/h11-28,38,41H,29H2,1-10H3/b12-11+,20-13+,21-14+,22-16+,25-15+,28-27+,31-18+,32-19+,33-23+,34-24+,35-26+/t38-/m1/s1
InChIKey
JQSLJBXSPJMQQS-QWXYTXGVSA-N
Compound name
(6R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.3967 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.403976 233.4
[M+Na]+ 587.385918 248.5
[M-H]- 563.389424 233.4
[M+NH4]+ 582.430523 243.5
[M+K]+ 603.359858 225.6
[M+H-H2O]+ 547.393960 232.7
[M+HCOO]- 609.394901 242.1
[M+CH3COO]- 623.410551 257.0
[M+Na-2H]- 585.371366 221.4
[M]+ 564.39615142 230.9
[M]- 564.39724858 230.9
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.