PubChemLite - Sorbicillactone a (C21H23NO8)

Structural Information

Molecular Formula

SMILES

C/C=C/C=C/C(=C/1\[C@H]2[C@@](C(=O)C(=C1O)C)(OC(=O)[C@@]2(C)NC(=O)/C=C/C(=O)O)C)/O

InChI

InChI=1S/C21H23NO8/c1-5-6-7-8-12(23)15-16(27)11(2)18(28)21(4)17(15)20(3,19(29)30-21)22-13(24)9-10-14(25)26/h5-10,17,23,27H,1-4H3,(H,22,24)(H,25,26)/b6-5+,8-7+,10-9+,15-12+/t17-,20+,21+/m1/s1

InChIKey

JACNBJFTXZEQNC-CVHNVBPNSA-N

Compound name

(E)-4-[[(3S,3aR,4Z,7aS)-5-hydroxy-4-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3,6,7a-trimethyl-2,7-dioxo-3aH-1-benzofuran-3-yl]amino]-4-oxobut-2-enoic 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]+	418.14964	189.7
[M+Na]+	440.13158	196.1
[M-H]-	416.13508	190.4
[M+NH4]+	435.17618	203.5
[M+K]+	456.10552	192.6
[M+H-H2O]+	400.13962	187.6
[M+HCOO]-	462.14056	201.7
[M+CH3COO]-	476.15621	222.6
[M+Na-2H]-	438.11703	187.5
[M]+	417.14181	190.7
[M]-	417.14291	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.14964

189.7

[M+Na]+

440.13158

196.1

[M-H]-

416.13508

190.4

[M+NH4]+

435.17618

203.5

[M+K]+

456.10552

192.6

[M+H-H2O]+

400.13962

187.6

[M+HCOO]-

462.14056

201.7

[M+CH3COO]-

476.15621

222.6

[M+Na-2H]-

438.11703

187.5

[M]+

417.14181

190.7

[M]-

417.14291

190.7

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

Sorbicillactone a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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