PubChemLite - Bromovulone i (C21H29BrO4)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C[C@]\1(C=C(C(=O)/C1=C/C=C\CCCC(=O)OC)Br)O

InChI

InChI=1S/C21H29BrO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,17-13-/t21-/m1/s1

InChIKey

SEUGRXZAXYVQIH-DJKWDOPVSA-N

Compound name

methyl (Z,7E)-7-[(2R)-4-bromo-2-hydroxy-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]+	425.13218	195.6
[M+Na]+	447.11412	204.3
[M-H]-	423.11762	199.2
[M+NH4]+	442.15872	213.0
[M+K]+	463.08806	189.7
[M+H-H2O]+	407.12216	195.6
[M+HCOO]-	469.12310	212.3
[M+CH3COO]-	483.13875	218.2
[M+Na-2H]-	445.09957	193.6
[M]+	424.12435	218.1
[M]-	424.12545	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.13218

195.6

[M+Na]+

447.11412

204.3

[M-H]-

423.11762

199.2

[M+NH4]+

442.15872

213.0

[M+K]+

463.08806

189.7

[M+H-H2O]+

407.12216

195.6

[M+HCOO]-

469.12310

212.3

[M+CH3COO]-

483.13875

218.2

[M+Na-2H]-

445.09957

193.6

[M]+

424.12435

218.1

[M]-

424.12545

218.1

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

Bromovulone i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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