PubChemLite - Clavulone i (C25H34O7)

Structural Information

Molecular Formula

SMILES

CCCCC/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/C25H34O7/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/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1

InChIKey

QXSYLWTUKSQQCP-NTJQXXRSSA-N

Compound name

methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-oct-2-enyl]-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]+	447.23772	208.3
[M+Na]+	469.21966	211.3
[M-H]-	445.22316	210.0
[M+NH4]+	464.26426	218.1
[M+K]+	485.19360	208.2
[M+H-H2O]+	429.22770	202.7
[M+HCOO]-	491.22864	220.9
[M+CH3COO]-	505.24429	229.0
[M+Na-2H]-	467.20511	201.7
[M]+	446.22989	216.7
[M]-	446.23099	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.23772

208.3

[M+Na]+

469.21966

211.3

[M-H]-

445.22316

210.0

[M+NH4]+

464.26426

218.1

[M+K]+

485.19360

208.2

[M+H-H2O]+

429.22770

202.7

[M+HCOO]-

491.22864

220.9

[M+CH3COO]-

505.24429

229.0

[M+Na-2H]-

467.20511

201.7

[M]+

446.22989

216.7

[M]-

446.23099

216.7

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

Clavulone i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe