Peltatol c (C42H58O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	627.440806	260.7
[M+Na]+	649.422748	259.3
[M-H]-	625.426254	260.3
[M+NH4]+	644.467353	226.2
[M+K]+	665.396688	250.6
[M+H-H2O]+	609.430790	252.2
[M+HCOO]-	671.431731	233.3
[M+CH3COO]-	685.447381	268.2
[M+Na-2H]-	647.408196	248.4
[M]+	626.43298142	263.8
[M]-	626.43407858	263.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.440806

260.7

[M+Na]+

649.422748

259.3

[M-H]-

625.426254

260.3

[M+NH4]+

644.467353

226.2

[M+K]+

665.396688

250.6

[M+H-H2O]+

609.430790

252.2

[M+HCOO]-

671.431731

233.3

[M+CH3COO]-

685.447381

268.2

[M+Na-2H]-

647.408196

248.4

[M]+

626.43298142

263.8

[M]-

626.43407858

263.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Peltatol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe