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]+	415.149976	190.8
[M+Na]+	437.131918	197.6
[M-H]-	413.135424	192.4
[M+NH4]+	432.176523	203.5
[M+K]+	453.105858	195.2
[M+H-H2O]+	397.139960	184.6
[M+HCOO]-	459.140901	200.3
[M+CH3COO]-	473.156551	232.9
[M+Na-2H]-	435.117366	191.3
[M]+	414.14215142	188.8
[M]-	414.14324858	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.149976

190.8

[M+Na]+

437.131918

197.6

[M-H]-

413.135424

192.4

[M+NH4]+

432.176523

203.5

[M+K]+

453.105858

195.2

[M+H-H2O]+

397.139960

184.6

[M+HCOO]-

459.140901

200.3

[M+CH3COO]-

473.156551

232.9

[M+Na-2H]-

435.117366

191.3

[M]+

414.14215142

188.8

[M]-

414.14324858

188.8

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