PubChemLite - Chebi:191850 (C27H36O9)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(\C)/C=C/C=C(\C)/C(=O)OC1C(C(C(C(O1)CO)O)O)O)/C=C/C=C(/C)\C(=O)OC

InChI

InChI=1S/C27H36O9/c1-17(12-8-14-19(3)25(32)34-5)10-6-7-11-18(2)13-9-15-20(4)26(33)36-27-24(31)23(30)22(29)21(16-28)35-27/h6-15,21-24,27-31H,16H2,1-5H3/b7-6+,12-8+,13-9+,17-10+,18-11-,19-14-,20-15+

InChIKey

ATQIQIBBBWQWOT-QNFREAFUSA-N

Compound name

1-O-methyl 16-O-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate

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]+	505.24321	217.2
[M+Na]+	527.22515	220.0
[M+NH4]+	522.26975	217.6
[M+K]+	543.19909	217.4
[M-H]-	503.22865	218.5
[M+Na-2H]-	525.21060	223.0
[M]+	504.23538	217.5
[M]-	504.23648	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.24321

217.2

[M+Na]+

527.22515

220.0

[M+NH4]+

522.26975

217.6

[M+K]+

543.19909

217.4

[M-H]-

503.22865

218.5

[M+Na-2H]-

525.21060

223.0

[M]+

504.23538

217.5

[M]-

504.23648

217.5

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

Chebi:191850

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe