PubChemLite - Glycocycline (C25H29N3O10)

Structural Information

Molecular Formula

SMILES

C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCC(=O)O)N(C)C)O

InChI

InChI=1S/C25H29N3O10/c1-24(37)10-5-4-6-13(29)15(10)19(32)16-11(24)7-12-18(28(2)3)20(33)17(22(35)25(12,38)21(16)34)23(36)27-9-26-8-14(30)31/h4-6,11-12,18,26,29,32,35,37-38H,7-9H2,1-3H3,(H,27,36)(H,30,31)/t11?,12-,18-,24+,25-/m0/s1

InChIKey

COHHCDMICDJRCQ-WWDSIBKISA-N

Compound name

2-[[[(4S,4aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]acetic acid

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]+	532.19258	215.8
[M+Na]+	554.17452	220.0
[M-H]-	530.17802	213.1
[M+NH4]+	549.21912	217.7
[M+K]+	570.14846	213.2
[M+H-H2O]+	514.18256	202.0
[M+HCOO]-	576.18350	220.0
[M+CH3COO]-	590.19915	256.0
[M+Na-2H]-	552.15997	242.7
[M]+	531.18475	233.2
[M]-	531.18585	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.19258

215.8

[M+Na]+

554.17452

220.0

[M-H]-

530.17802

213.1

[M+NH4]+

549.21912

217.7

[M+K]+

570.14846

213.2

[M+H-H2O]+

514.18256

202.0

[M+HCOO]-

576.18350

220.0

[M+CH3COO]-

590.19915

256.0

[M+Na-2H]-

552.15997

242.7

[M]+

531.18475

233.2

[M]-

531.18585

233.2

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

Glycocycline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe