PubChemLite - Cmt-1 (C20H19NO8)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@H]2C[C@H]3CC(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)O

InChI

InChI=1S/C20H19NO8/c1-19(28)8-3-2-4-10(22)12(8)15(24)13-9(19)5-7-6-11(23)14(18(21)27)17(26)20(7,29)16(13)25/h2-4,7,9,22,24,26,28-29H,5-6H2,1H3,(H2,21,27)/t7-,9-,19+,20-/m0/s1

InChIKey

XCCHQGIGHCRZOS-KBKZQPOHSA-N

Compound name

(4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

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]+	402.11833	186.8
[M+Na]+	424.10027	195.6
[M+NH4]+	419.14487	193.6
[M+K]+	440.07421	189.6
[M-H]-	400.10377	185.7
[M+Na-2H]-	422.08572	187.3
[M]+	401.11050	187.5
[M]-	401.11160	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.11833

186.8

[M+Na]+

424.10027

195.6

[M+NH4]+

419.14487

193.6

[M+K]+

440.07421

189.6

[M-H]-

400.10377

185.7

[M+Na-2H]-

422.08572

187.3

[M]+

401.11050

187.5

[M]-

401.11160

187.5

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

Cmt-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe