PubChemLite - 10,11-epoxy-chlorovulone i (C21H29ClO5)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C[C@]\1([C@H]2[C@](O2)(C(=O)/C1=C/C=C\CCCC(=O)OC)Cl)O

InChI

InChI=1S/C21H29ClO5/c1-3-4-5-6-9-12-15-20(25)16(18(24)21(22)19(20)27-21)13-10-7-8-11-14-17(23)26-2/h7,9-10,12-13,19,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,16-13-/t19-,20-,21+/m0/s1

InChIKey

VQTGQBDTRZNQSB-ZKVKOFCJSA-N

Compound name

methyl (Z,7E)-7-[(1R,4S,5S)-1-chloro-4-hydroxy-4-[(Z)-oct-2-enyl]-2-oxo-6-oxabicyclo[3.1.0]hexan-3-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]+	397.17763	191.3
[M+Na]+	419.15957	199.8
[M-H]-	395.16307	194.7
[M+NH4]+	414.20417	203.9
[M+K]+	435.13351	193.4
[M+H-H2O]+	379.16761	189.0
[M+HCOO]-	441.16855	202.5
[M+CH3COO]-	455.18420	217.9
[M+Na-2H]-	417.14502	191.5
[M]+	396.16980	202.6
[M]-	396.17090	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.17763

191.3

[M+Na]+

419.15957

199.8

[M-H]-

395.16307

194.7

[M+NH4]+

414.20417

203.9

[M+K]+

435.13351

193.4

[M+H-H2O]+

379.16761

189.0

[M+HCOO]-

441.16855

202.5

[M+CH3COO]-

455.18420

217.9

[M+Na-2H]-

417.14502

191.5

[M]+

396.16980

202.6

[M]-

396.17090

202.6

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

10,11-epoxy-chlorovulone i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe