Elmycin a (C19H20O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=C(C3C(=O)C4=C([C@@H]([C@]3([C@@H](C2)O)O)O)C(=CC=C4)O)C(=O)C1

InChI

InChI=1S/C19H20O6/c1-8-5-9-7-13(22)19(25)16(14(9)12(21)6-8)17(23)10-3-2-4-11(20)15(10)18(19)24/h2-4,8,13,16,18,20,22,24-25H,5-7H2,1H3/t8-,13+,16?,18-,19+/m0/s1

InChIKey

PKPHZFVECLENRP-QDWLCUAPSA-N

Compound name

(3S,6R,6aS,7S)-6,6a,7,8-tetrahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-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]+	345.133256	176.5
[M+Na]+	367.115198	184.7
[M-H]-	343.118704	177.5
[M+NH4]+	362.159803	192.7
[M+K]+	383.089138	179.7
[M+H-H2O]+	327.123240	170.7
[M+HCOO]-	389.124181	184.4
[M+CH3COO]-	403.139831	209.0
[M+Na-2H]-	365.100646	178.7
[M]+	344.12543142	172.9
[M]-	344.12652858	172.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.133256

176.5

[M+Na]+

367.115198

184.7

[M-H]-

343.118704

177.5

[M+NH4]+

362.159803

192.7

[M+K]+

383.089138

179.7

[M+H-H2O]+

327.123240

170.7

[M+HCOO]-

389.124181

184.4

[M+CH3COO]-

403.139831

209.0

[M+Na-2H]-

365.100646

178.7

[M]+

344.12543142

172.9

[M]-

344.12652858

172.9

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

Elmycin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe