PubChemLite - Sceleratine (C18H27NO7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C(C(C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C

InChI

InChI=1S/C18H27NO7/c1-10-11(2)18(24,9-20)16(22)26-13-5-7-19-6-4-12(14(13)19)8-25-15(21)17(10,3)23/h4,10-11,13-14,20,23-24H,5-9H2,1-3H3/t10-,11?,13-,14?,17?,18?/m1/s1

InChIKey

KWEQCWXCFQWUQU-AUBWXPIGSA-N

Compound name

(1R,6R)-4,7-dihydroxy-4-(hydroxymethyl)-5,6,7-trimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-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]+	370.18602	180.1
[M+Na]+	392.16796	187.6
[M-H]-	368.17146	179.4
[M+NH4]+	387.21256	194.2
[M+K]+	408.14190	187.2
[M+H-H2O]+	352.17600	181.5
[M+HCOO]-	414.17694	187.9
[M+CH3COO]-	428.19259	206.4
[M+Na-2H]-	390.15341	179.5
[M]+	369.17819	179.1
[M]-	369.17929	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.18602

180.1

[M+Na]+

392.16796

187.6

[M-H]-

368.17146

179.4

[M+NH4]+

387.21256

194.2

[M+K]+

408.14190

187.2

[M+H-H2O]+

352.17600

181.5

[M+HCOO]-

414.17694

187.9

[M+CH3COO]-

428.19259

206.4

[M+Na-2H]-

390.15341

179.5

[M]+

369.17819

179.1

[M]-

369.17929

179.1

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

Sceleratine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe