PubChemLite - Sancycline (C21H22N2O7)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O

InChI

InChI=1S/C21H22N2O7/c1-23(2)15-10-7-9-6-8-4-3-5-11(24)12(8)16(25)13(9)18(27)21(10,30)19(28)14(17(15)26)20(22)29/h3-5,9-10,15,24-25,28,30H,6-7H2,1-2H3,(H2,22,29)/t9-,10-,15-,21-/m0/s1

InChIKey

MTCQOMXDZUULRV-ADOAZJKMSA-N

Compound name

(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-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]+	415.14998	191.8
[M+Na]+	437.13192	200.2
[M+NH4]+	432.17652	197.7
[M+K]+	453.10586	195.8
[M-H]-	413.13542	192.2
[M+Na-2H]-	435.11737	191.3
[M]+	414.14215	192.7
[M]-	414.14325	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.14998

191.8

[M+Na]+

437.13192

200.2

[M+NH4]+

432.17652

197.7

[M+K]+

453.10586

195.8

[M-H]-

413.13542

192.2

[M+Na-2H]-

435.11737

191.3

[M]+

414.14215

192.7

[M]-

414.14325

192.7

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

Sancycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe