PubChemLite - Echinulin (C29H39N3O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C

InChI

InChI=1S/C29H39N3O2/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/h9-11,14-15,19,24,32H,1,12-13,16H2,2-8H3,(H,30,34)(H,31,33)/t19-,24-/m0/s1

InChIKey

DIKMWTRJIZQJMY-CYFREDJKSA-N

Compound name

(3S,6S)-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-5,7-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	221.2
[M+Na]+	484.29345	230.4
[M+NH4]+	479.33805	223.5
[M+K]+	500.26739	226.2
[M-H]-	460.29695	219.8
[M+Na-2H]-	482.27890	219.9
[M]+	461.30368	221.6
[M]-	461.30478	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.31151

221.2

[M+Na]+

484.29345

230.4

[M+NH4]+

479.33805

223.5

[M+K]+

500.26739

226.2

[M-H]-

460.29695

219.8

[M+Na-2H]-

482.27890

219.9

[M]+

461.30368

221.6

[M]-

461.30478

221.6

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

Echinulin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe