PubChemLite - Morphocycline (C27H33N3O9)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCOCC5)N(C)C)O

InChI

InChI=1S/C27H33N3O9/c1-26(37)13-5-4-6-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-7-9-39-10-8-30/h4-6,14-15,20,31-32,35,37-38H,7-12H2,1-3H3,(H,28,36)/t14-,15-,20-,26+,27-/m0/s1

InChIKey

WUOOCVIWLSUJPF-IAHYZSEUSA-N

Compound name

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-N-(morpholin-4-ylmethyl)-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]+	544.22898	223.1
[M+Na]+	566.21092	229.6
[M+NH4]+	561.25552	228.0
[M+K]+	582.18486	224.4
[M-H]-	542.21442	224.8
[M+Na-2H]-	564.19637	222.2
[M]+	543.22115	224.1
[M]-	543.22225	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.22898

223.1

[M+Na]+

566.21092

229.6

[M+NH4]+

561.25552

228.0

[M+K]+

582.18486

224.4

[M-H]-

542.21442

224.8

[M+Na-2H]-

564.19637

222.2

[M]+

543.22115

224.1

[M]-

543.22225

224.1

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

Morphocycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe