PubChemLite - 153448-17-0 (C25H26O9)

Structural Information

Molecular Formula

SMILES

CCCC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)O)OC

InChI

InChI=1S/C25H26O9/c1-4-5-20(26)34-24-14-9-17-16(32-11-33-17)8-13(14)21(22-15(24)10-31-25(22)28)12-6-18(29-2)23(27)19(7-12)30-3/h6-9,15,21-22,24,27H,4-5,10-11H2,1-3H3/t15-,21+,22-,24-/m0/s1

InChIKey

IZICVMOVTLJVDP-ANCALKEFSA-N

Compound name

[(5R,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] butanoate

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]+	471.16496	207.4
[M+Na]+	493.14690	214.1
[M-H]-	469.15040	217.7
[M+NH4]+	488.19150	217.4
[M+K]+	509.12084	215.1
[M+H-H2O]+	453.15494	202.6
[M+HCOO]-	515.15588	218.9
[M+CH3COO]-	529.17153	236.9
[M+Na-2H]-	491.13235	205.4
[M]+	470.15713	216.4
[M]-	470.15823	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.16496

207.4

[M+Na]+

493.14690

214.1

[M-H]-

469.15040

217.7

[M+NH4]+

488.19150

217.4

[M+K]+

509.12084

215.1

[M+H-H2O]+

453.15494

202.6

[M+HCOO]-

515.15588

218.9

[M+CH3COO]-

529.17153

236.9

[M+Na-2H]-

491.13235

205.4

[M]+

470.15713

216.4

[M]-

470.15823

216.4

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

153448-17-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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