PubChemLite - 17,18-dehydro-clavulone i (C25H32O7)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C[C@@]\1(C=CC(=O)/C1=C/C=C\[C@@H](CCC(=O)OC)OC(=O)C)OC(=O)C

InChI

InChI=1S/C25H32O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h6-7,9-13,16,18,21H,5,8,14-15,17H2,1-4H3/b7-6-,10-9-,12-11-,22-13-/t21-,25-/m0/s1

InChIKey

VNMUCAJMMSZIGB-PMPMEWTASA-N

Compound name

methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(2Z,5Z)-octa-2,5-dienyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

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]+	445.22208	206.8
[M+Na]+	467.20402	210.2
[M-H]-	443.20752	208.6
[M+NH4]+	462.24862	217.0
[M+K]+	483.17796	206.4
[M+H-H2O]+	427.21206	201.3
[M+HCOO]-	489.21300	220.3
[M+CH3COO]-	503.22865	227.6
[M+Na-2H]-	465.18947	200.3
[M]+	444.21425	214.4
[M]-	444.21535	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.22208

206.8

[M+Na]+

467.20402

210.2

[M-H]-

443.20752

208.6

[M+NH4]+

462.24862

217.0

[M+K]+

483.17796

206.4

[M+H-H2O]+

427.21206

201.3

[M+HCOO]-

489.21300

220.3

[M+CH3COO]-

503.22865

227.6

[M+Na-2H]-

465.18947

200.3

[M]+

444.21425

214.4

[M]-

444.21535

214.4

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

17,18-dehydro-clavulone i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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