PubChemLite - Aeglin (C25H34O11)

Structural Information

Molecular Formula

SMILES

C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/C(CC(C(C)(C)O)OC3C(C(C(C(O3)CO)O)O)O)O

InChI

InChI=1S/C25H34O11/c1-13(8-9-33-15-6-4-14-5-7-20(28)34-17(14)10-15)16(27)11-19(25(2,3)32)36-24-23(31)22(30)21(29)18(12-26)35-24/h4-8,10,16,18-19,21-24,26-27,29-32H,9,11-12H2,1-3H3/b13-8+

InChIKey

HLXHWKRKFDBAEQ-MDWZMJQESA-N

Compound name

7-[(E)-4,7-dihydroxy-3,7-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-2-enoxy]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]+	511.21738	216.8
[M+Na]+	533.19932	217.3
[M-H]-	509.20282	216.7
[M+NH4]+	528.24392	216.8
[M+K]+	549.17326	218.9
[M+H-H2O]+	493.20736	208.9
[M+HCOO]-	555.20830	219.3
[M+CH3COO]-	569.22395	236.0
[M+Na-2H]-	531.18477	214.2
[M]+	510.20955	219.4
[M]-	510.21065	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.21738

216.8

[M+Na]+

533.19932

217.3

[M-H]-

509.20282

216.7

[M+NH4]+

528.24392

216.8

[M+K]+

549.17326

218.9

[M+H-H2O]+

493.20736

208.9

[M+HCOO]-

555.20830

219.3

[M+CH3COO]-

569.22395

236.0

[M+Na-2H]-

531.18477

214.2

[M]+

510.20955

219.4

[M]-

510.21065

219.4

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

Aeglin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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