PubChemLite - Surangin c (C27H36O6)

Structural Information

Molecular Formula

SMILES

CCC(C)C(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)O)O)C/C=C(\C)/CCC=C(C)C)O

InChI

InChI=1S/C27H36O6/c1-7-17(6)24(30)23-26(32)18(13-12-16(5)11-9-10-15(3)4)25(31)22-19(20(28)8-2)14-21(29)33-27(22)23/h10,12,14,17,20,28,31-32H,7-9,11,13H2,1-6H3/b16-12+

InChIKey

PVNISOOZUQFLJH-FOWTUZBSSA-N

Compound name

6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(2-methylbutanoyl)chromen-2-one

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]+	457.25848	213.2
[M+Na]+	479.24042	217.4
[M-H]-	455.24392	213.6
[M+NH4]+	474.28502	220.1
[M+K]+	495.21436	214.1
[M+H-H2O]+	439.24846	206.2
[M+HCOO]-	501.24940	222.8
[M+CH3COO]-	515.26505	236.3
[M+Na-2H]-	477.22587	205.1
[M]+	456.25065	218.3
[M]-	456.25175	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.25848

213.2

[M+Na]+

479.24042

217.4

[M-H]-

455.24392

213.6

[M+NH4]+

474.28502

220.1

[M+K]+

495.21436

214.1

[M+H-H2O]+

439.24846

206.2

[M+HCOO]-

501.24940

222.8

[M+CH3COO]-

515.26505

236.3

[M+Na-2H]-

477.22587

205.1

[M]+

456.25065

218.3

[M]-

456.25175

218.3

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

Surangin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe