CID 5353875

Peltatol c

Structural Information

Molecular Formula
C42H58O4
SMILES
CC(=CCC/C(=C/CCC(C)(C=C)C1=CC(=C(C=C1)OC2=CC(=CC(=C2O)O)C(C)(CC/C=C(/C)\CCC=C(C)C)C=C)O)/C)C
InChI
InChI=1S/C42H58O4/c1-11-41(9,25-15-21-32(7)19-13-17-30(3)4)34-23-24-38(36(43)27-34)46-39-29-35(28-37(44)40(39)45)42(10,12-2)26-16-22-33(8)20-14-18-31(5)6/h11-12,17-18,21-24,27-29,43-45H,1-2,13-16,19-20,25-26H2,3-10H3/b32-21+,33-22-
InChIKey
IIXXCYMHCAOUOF-RWHGWQAQSA-N
Compound name
3-[2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.43353 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.44081 264.0
[M+Na]+ 649.42275 247.5
[M+NH4]+ 644.46735 243.8
[M+K]+ 665.39669 243.5
[M-H]- 625.42625 236.8
[M+Na-2H]- 647.40820 262.3
[M]+ 626.43298 242.9
[M]- 626.43408 242.9
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.