Mls000876956 (C24H35NO4)

Structural Information

Molecular Formula

SMILES

CC1C2C(NC(=O)C23C(/C=C(/CCC(C(/C=C/C3=O)O)O)\C)C=C1C)CC(C)C

InChI

InChI=1S/C24H35NO4/c1-13(2)10-18-22-16(5)15(4)12-17-11-14(3)6-7-19(26)20(27)8-9-21(28)24(17,22)23(29)25-18/h8-9,11-13,16-20,22,26-27H,6-7,10H2,1-5H3,(H,25,29)/b9-8+,14-11+

InChIKey

GCIKKGSNXSCKCP-HUKVCQRGSA-N

Compound name

(3E,9E)-5,6-dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-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]+	402.263896	198.3
[M+Na]+	424.245838	204.2
[M-H]-	400.249344	196.8
[M+NH4]+	419.290443	209.8
[M+K]+	440.219778	199.3
[M+H-H2O]+	384.253880	196.4
[M+HCOO]-	446.254821	205.8
[M+CH3COO]-	460.270471	218.3
[M+Na-2H]-	422.231286	191.3
[M]+	401.25607142	192.6
[M]-	401.25716858	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.263896

198.3

[M+Na]+

424.245838

204.2

[M-H]-

400.249344

196.8

[M+NH4]+

419.290443

209.8

[M+K]+

440.219778

199.3

[M+H-H2O]+

384.253880

196.4

[M+HCOO]-

446.254821

205.8

[M+CH3COO]-

460.270471

218.3

[M+Na-2H]-

422.231286

191.3

[M]+

401.25607142

192.6

[M]-

401.25716858

192.6

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

Mls000876956

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe