Dtxsid401099662 (C25H22O10)

Structural Information

Molecular Formula

SMILES

CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O

InChI

InChI=1S/C25H22O10/c1-11-7-17(34-18(28)8-13-3-5-15(26)6-4-13)20-12(2)24(31)35-22(20)21-14(9-16(27)19(11)21)10-33-25(32)23(29)30/h3-6,9,17,20-22,26H,2,7-8,10H2,1H3,(H,29,30)/t17-,20+,21-,22-/m0/s1

InChIKey

AUULYUITRYGGJX-XGARDCMYSA-N

Compound name

2-[[(3aR,4S,9aS,9bR)-4-[2-(4-hydroxyphenyl)acetyl]oxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methoxy]-2-oxoacetic 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]+	483.128576	207.2
[M+Na]+	505.110518	211.7
[M-H]-	481.114024	215.7
[M+NH4]+	500.155123	216.9
[M+K]+	521.084458	215.0
[M+H-H2O]+	465.118560	204.1
[M+HCOO]-	527.119501	219.8
[M+CH3COO]-	541.135151	234.5
[M+Na-2H]-	503.095966	201.1
[M]+	482.12075142	209.9
[M]-	482.12184858	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.128576

207.2

[M+Na]+

505.110518

211.7

[M-H]-

481.114024

215.7

[M+NH4]+

500.155123

216.9

[M+K]+

521.084458

215.0

[M+H-H2O]+

465.118560

204.1

[M+HCOO]-

527.119501

219.8

[M+CH3COO]-

541.135151

234.5

[M+Na-2H]-

503.095966

201.1

[M]+

482.12075142

209.9

[M]-

482.12184858

209.9

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

Dtxsid401099662

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe