PubChemLite - Triocacarcinone a (C25H26O12)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C3C(=C2OC)C(CC(C3=O)O)O)O)C4=C1C5C6C(O4)(C7(CO7)C(O5)(O6)C(OC)OC)O

InChI

InChI=1S/C25H26O12/c1-8-5-9-13(17(29)15-14(18(9)31-2)10(26)6-11(27)16(15)28)19-12(8)20-21-24(30,35-19)23(7-34-23)25(36-20,37-21)22(32-3)33-4/h5,10-11,20-22,26-27,29-30H,6-7H2,1-4H3

InChIKey

CPBAGBXYUGCFGT-UHFFFAOYSA-N

Compound name

19-(dimethoxymethyl)-8,10,13,17-tetrahydroxy-6-methoxy-3-methylspiro[16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaene-18,2'-oxirane]-11-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]+	519.14974	201.8
[M+Na]+	541.13168	211.7
[M-H]-	517.13518	207.4
[M+NH4]+	536.17628	210.6
[M+K]+	557.10562	213.9
[M+H-H2O]+	501.13972	200.2
[M+HCOO]-	563.14066	198.9
[M+CH3COO]-	577.15631	209.3
[M+Na-2H]-	539.11713	223.7
[M]+	518.14191	215.0
[M]-	518.14301	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.14974

201.8

[M+Na]+

541.13168

211.7

[M-H]-

517.13518

207.4

[M+NH4]+

536.17628

210.6

[M+K]+

557.10562

213.9

[M+H-H2O]+

501.13972

200.2

[M+HCOO]-

563.14066

198.9

[M+CH3COO]-

577.15631

209.3

[M+Na-2H]-

539.11713

223.7

[M]+

518.14191

215.0

[M]-

518.14301

215.0

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

Triocacarcinone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe