CID 101928206

6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one

Structural Information

Molecular Formula
C40H52O3
SMILES
CC1=C(C(C=C(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/CC(C)(C)O)/C)/C
InChI
InChI=1S/C40H52O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-40(9,10)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)38(42)37(41)29-39(36,7)8/h11-27,29,41,43H,28H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+
InChIKey
LWTGAYCFJYBGBX-WYRSRSBYSA-N
Compound name
6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.39166 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.39894 227.9
[M+Na]+ 603.38088 240.5
[M-H]- 579.38438 228.4
[M+NH4]+ 598.42548 236.1
[M+K]+ 619.35482 240.2
[M+H-H2O]+ 563.38892 227.3
[M+HCOO]- 625.38986 237.3
[M+CH3COO]- 639.40551 257.0
[M+Na-2H]- 601.36633 219.1
[M]+ 580.39111 226.0
[M]- 580.39221 226.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.