PubChemLite - 7-acetoxy-7,8-dihydrobromovulone i (C23H33BrO6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C[C@]1(C=C(C(=O)[C@@H]1[C@H](/C=C\CCCC(=O)OC)OC(=O)C)Br)O

InChI

InChI=1S/C23H33BrO6/c1-4-5-6-7-8-12-15-23(28)16-18(24)22(27)21(23)19(30-17(2)25)13-10-9-11-14-20(26)29-3/h8,10,12-13,16,19,21,28H,4-7,9,11,14-15H2,1-3H3/b12-8-,13-10-/t19-,21-,23+/m0/s1

InChIKey

KJIAAYSMTGAUFU-WAALSUGPSA-N

Compound name

methyl (Z,7S)-7-acetyloxy-7-[(1R,2S)-4-bromo-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]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]+	485.15334	209.0
[M+Na]+	507.13528	215.8
[M-H]-	483.13878	212.2
[M+NH4]+	502.17988	223.6
[M+K]+	523.10922	203.2
[M+H-H2O]+	467.14332	208.7
[M+HCOO]-	529.14426	223.4
[M+CH3COO]-	543.15991	229.0
[M+Na-2H]-	505.12073	204.3
[M]+	484.14551	233.5
[M]-	484.14661	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.15334

209.0

[M+Na]+

507.13528

215.8

[M-H]-

483.13878

212.2

[M+NH4]+

502.17988

223.6

[M+K]+

523.10922

203.2

[M+H-H2O]+

467.14332

208.7

[M+HCOO]-

529.14426

223.4

[M+CH3COO]-

543.15991

229.0

[M+Na-2H]-

505.12073

204.3

[M]+

484.14551

233.5

[M]-

484.14661

233.5

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

7-acetoxy-7,8-dihydrobromovulone i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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