PubChemLite - 20-acetoxy-clavulone i (C27H36O9)

Structural Information

Molecular Formula

SMILES

CC(=O)OCCCCC/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/C27H36O9/c1-20(28)34-19-10-8-6-5-7-9-17-27(36-22(3)30)18-16-25(31)24(27)13-11-12-23(35-21(2)29)14-15-26(32)33-4/h7,9,11-13,16,18,23H,5-6,8,10,14-15,17,19H2,1-4H3/b9-7-,12-11-,24-13-/t23-,27-/m0/s1

InChIKey

LHIPZWGSDUHLAW-GLZYZVBFSA-N

Compound name

methyl (Z,4R,7E)-4-acetyloxy-7-[(2S)-2-acetyloxy-2-[(Z)-8-acetyloxyoct-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]+	505.24321	219.6
[M+Na]+	527.22515	232.6
[M-H]-	503.22865	222.5
[M+NH4]+	522.26975	234.1
[M+K]+	543.19909	225.7
[M+H-H2O]+	487.23319	213.3
[M+HCOO]-	549.23413	231.2
[M+CH3COO]-	563.24978	238.3
[M+Na-2H]-	525.21060	211.6
[M]+	504.23538	221.4
[M]-	504.23648	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.24321

219.6

[M+Na]+

527.22515

232.6

[M-H]-

503.22865

222.5

[M+NH4]+

522.26975

234.1

[M+K]+

543.19909

225.7

[M+H-H2O]+

487.23319

213.3

[M+HCOO]-

549.23413

231.2

[M+CH3COO]-

563.24978

238.3

[M+Na-2H]-

525.21060

211.6

[M]+

504.23538

221.4

[M]-

504.23648

221.4

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

20-acetoxy-clavulone i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe