PubChemLite - Actinobolin (C13H20N2O6)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]([C@@H]2[C@H]([C@@H](CC(=C2C(=O)O1)O)O)O)NC(=O)[C@H](C)N

InChI

InChI=1S/C13H20N2O6/c1-4(14)12(19)15-10-5(2)21-13(20)8-6(16)3-7(17)11(18)9(8)10/h4-5,7,9-11,16-18H,3,14H2,1-2H3,(H,15,19)/t4-,5+,7+,9+,10-,11-/m0/s1

InChIKey

PQVQBAAWCOTEBG-NSVWQLETSA-N

Compound name

(2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide

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]+	301.13942	167.6
[M+Na]+	323.12136	172.6
[M-H]-	299.12486	168.1
[M+NH4]+	318.16596	179.9
[M+K]+	339.09530	171.7
[M+H-H2O]+	283.12940	161.8
[M+HCOO]-	345.13034	180.0
[M+CH3COO]-	359.14599	206.5
[M+Na-2H]-	321.10681	166.1
[M]+	300.13159	163.2
[M]-	300.13269	163.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

301.13942

167.6

[M+Na]+

323.12136

172.6

[M-H]-

299.12486

168.1

[M+NH4]+

318.16596

179.9

[M+K]+

339.09530

171.7

[M+H-H2O]+

283.12940

161.8

[M+HCOO]-

345.13034

180.0

[M+CH3COO]-

359.14599

206.5

[M+Na-2H]-

321.10681

166.1

[M]+

300.13159

163.2

[M]-

300.13269

163.2

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

Actinobolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe