CID 171119952

Cotingin

Structural Information

Molecular Formula
C42H52O4
SMILES
CC1=C(C(C=C(C1=O)OC)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(=CC2(C)C)OC)C)\C)\C)/C)/C
InChI
InChI=1S/C42H52O4/c1-29(19-15-21-31(3)23-25-35-33(5)39(43)37(45-11)27-41(35,7)8)17-13-14-18-30(2)20-16-22-32(4)24-26-36-34(6)40(44)38(46-12)28-42(36,9)10/h13-28H,1-12H3/b14-13+,19-15+,20-16+,25-23+,26-24+,29-17+,30-18+,31-21+,32-22+
InChIKey
LQRDNMYUJUNKDG-QQXHRLQXSA-N
Compound name
6-methoxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-methoxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.38654 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.39382 241.3
[M+Na]+ 643.37576 245.5
[M-H]- 619.37926 245.7
[M+NH4]+ 638.42036 251.1
[M+K]+ 659.34970 236.1
[M+H-H2O]+ 603.38380 235.2
[M+HCOO]- 665.38474 257.5
[M+CH3COO]- 679.40039 271.4
[M+Na-2H]- 641.36121 228.7
[M]+ 620.38599 246.6
[M]- 620.38709 246.6
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.