PubChemLite - Amicycline (C21H23N3O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H23N3O7/c1-24(2)14-9-6-8-5-7-3-4-10(22)15(25)11(7)16(26)12(8)18(28)21(9,31)19(29)13(17(14)27)20(23)30/h3-4,8-9,14,25-26,29,31H,5-6,22H2,1-2H3,(H2,23,30)/t8-,9-,14-,21-/m0/s1

InChIKey

ZZLPMVKBERHMQN-CROFIWJMSA-N

Compound name

(4S,4aS,5aR,12aR)-9-amino-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]+	430.16088	195.0
[M+Na]+	452.14282	201.8
[M-H]-	428.14632	196.3
[M+NH4]+	447.18742	206.7
[M+K]+	468.11676	199.9
[M+H-H2O]+	412.15086	189.1
[M+HCOO]-	474.15180	204.8
[M+CH3COO]-	488.16745	240.1
[M+Na-2H]-	450.12827	194.6
[M]+	429.15305	192.1
[M]-	429.15415	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.16088

195.0

[M+Na]+

452.14282

201.8

[M-H]-

428.14632

196.3

[M+NH4]+

447.18742

206.7

[M+K]+

468.11676

199.9

[M+H-H2O]+

412.15086

189.1

[M+HCOO]-

474.15180

204.8

[M+CH3COO]-

488.16745

240.1

[M+Na-2H]-

450.12827

194.6

[M]+

429.15305

192.1

[M]-

429.15415

192.1

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

Amicycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe