PubChemLite - Variecolorin l (C29H39N3O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C2C(=C(C=C3)CC=C(C)C)CC=C(C)C)C(C)(C)C=C

InChI

InChI=1S/C29H39N3O2/c1-9-29(7,8)26-22(16-24-28(34)30-19(6)27(33)32-24)25-21(14-11-18(4)5)20(12-10-17(2)3)13-15-23(25)31-26/h9-11,13,15,19,24,31H,1,12,14,16H2,2-8H3,(H,30,34)(H,32,33)/t19-,24-/m0/s1

InChIKey

XYEWKBJTXXXGRB-CYFREDJKSA-N

Compound name

(3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-4,5-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]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]+	462.31151	222.3
[M+Na]+	484.29345	227.5
[M-H]-	460.29695	221.5
[M+NH4]+	479.33805	228.3
[M+K]+	500.26739	217.5
[M+H-H2O]+	444.30149	214.3
[M+HCOO]-	506.30243	228.2
[M+CH3COO]-	520.31808	235.7
[M+Na-2H]-	482.27890	213.7
[M]+	461.30368	219.6
[M]-	461.30478	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.31151

222.3

[M+Na]+

484.29345

227.5

[M-H]-

460.29695

221.5

[M+NH4]+

479.33805

228.3

[M+K]+

500.26739

217.5

[M+H-H2O]+

444.30149

214.3

[M+HCOO]-

506.30243

228.2

[M+CH3COO]-

520.31808

235.7

[M+Na-2H]-

482.27890

213.7

[M]+

461.30368

219.6

[M]-

461.30478

219.6

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

Variecolorin l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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