PubChemLite - 87453-35-8 (C35H56O7)

Structural Information

Molecular Formula

SMILES

CC1=CCC(C(C1CCC2C(=C)CCC3C2(CCC(C3(C)C)OC4C(C(C(CO4)O)O)O)C)(C)CCC(=O)O)C(=C)C

InChI

InChI=1S/C35H56O7/c1-20(2)23-11-9-21(3)24(34(23,7)18-16-29(37)38)12-13-25-22(4)10-14-27-33(5,6)28(15-17-35(25,27)8)42-32-31(40)30(39)26(36)19-41-32/h9,23-28,30-32,36,39-40H,1,4,10-19H2,2-3,5-8H3,(H,37,38)

InChIKey

ILGQYZQREAJTIJ-UHFFFAOYSA-N

Compound name

3-[2-[2-[5,5,8a-trimethyl-2-methylidene-6-(3,4,5-trihydroxyoxan-2-yl)oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid

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]+	589.40988	241.8
[M+Na]+	611.39182	241.7
[M-H]-	587.39532	244.1
[M+NH4]+	606.43642	248.0
[M+K]+	627.36576	239.3
[M+H-H2O]+	571.39986	235.8
[M+HCOO]-	633.40080	237.7
[M+CH3COO]-	647.41645	260.3
[M+Na-2H]-	609.37727	231.8
[M]+	588.40205	236.3
[M]-	588.40315	236.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.40988

241.8

[M+Na]+

611.39182

241.7

[M-H]-

587.39532

244.1

[M+NH4]+

606.43642

248.0

[M+K]+

627.36576

239.3

[M+H-H2O]+

571.39986

235.8

[M+HCOO]-

633.40080

237.7

[M+CH3COO]-

647.41645

260.3

[M+Na-2H]-

609.37727

231.8

[M]+

588.40205

236.3

[M]-

588.40315

236.3

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

87453-35-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe