PubChemLite - Dehydroechinulin (C29H37N3O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)N/C(=C/C2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C)/C(=O)N1

InChI

InChI=1S/C29H37N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-16,19,32H,1,12-13H2,2-8H3,(H,30,34)(H,31,33)/b24-16+/t19-/m0/s1

InChIKey

NVZHTXBVXJVJTP-JWGRYVKWSA-N

Compound name

(3S,6E)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione

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]+	460.29585	221.3
[M+Na]+	482.27779	226.9
[M-H]-	458.28129	220.6
[M+NH4]+	477.32239	227.4
[M+K]+	498.25173	216.3
[M+H-H2O]+	442.28583	213.4
[M+HCOO]-	504.28677	227.4
[M+CH3COO]-	518.30242	234.4
[M+Na-2H]-	480.26324	212.7
[M]+	459.28802	217.8
[M]-	459.28912	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.29585

221.3

[M+Na]+

482.27779

226.9

[M-H]-

458.28129

220.6

[M+NH4]+

477.32239

227.4

[M+K]+

498.25173

216.3

[M+H-H2O]+

442.28583

213.4

[M+HCOO]-

504.28677

227.4

[M+CH3COO]-

518.30242

234.4

[M+Na-2H]-

480.26324

212.7

[M]+

459.28802

217.8

[M]-

459.28912

217.8

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

Dehydroechinulin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe