PubChemLite - Aureothin (C22H23NO6)

Structural Information

Molecular Formula

SMILES

CC1=C(OC(=C(C1=O)C)OC)[C@H]2C/C(=C/C(=C/C3=CC=C(C=C3)[N+](=O)[O-])/C)/CO2

InChI

InChI=1S/C22H23NO6/c1-13(9-16-5-7-18(8-6-16)23(25)26)10-17-11-19(28-12-17)21-14(2)20(24)15(3)22(27-4)29-21/h5-10,19H,11-12H2,1-4H3/b13-9+,17-10-/t19-/m1/s1

InChIKey

GQKXCBCSVYJUMI-WACKOAQBSA-N

Compound name

2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-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]+	398.15981	197.5
[M+Na]+	420.14175	203.5
[M-H]-	396.14525	208.9
[M+NH4]+	415.18635	206.9
[M+K]+	436.11569	197.2
[M+H-H2O]+	380.14979	194.0
[M+HCOO]-	442.15073	217.5
[M+CH3COO]-	456.16638	217.1
[M+Na-2H]-	418.12720	197.4
[M]+	397.15198	199.6
[M]-	397.15308	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.15981

197.5

[M+Na]+

420.14175

203.5

[M-H]-

396.14525

208.9

[M+NH4]+

415.18635

206.9

[M+K]+

436.11569

197.2

[M+H-H2O]+

380.14979

194.0

[M+HCOO]-

442.15073

217.5

[M+CH3COO]-

456.16638

217.1

[M+Na-2H]-

418.12720

197.4

[M]+

397.15198

199.6

[M]-

397.15308

199.6

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

Aureothin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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