PubChemLite - Terramycin-x (C23H25NO9)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C([C@@]2([C@@H]([C@H]([C@H]3C(=C(C4=C([C@@]3(C)O)C=CC=C4O)O)C2=O)O)[C@@H](C1=O)N(C)C)O)O

InChI

InChI=1S/C23H25NO9/c1-8(25)11-18(28)16(24(3)4)15-19(29)14-13(21(31)23(15,33)20(11)30)17(27)12-9(22(14,2)32)6-5-7-10(12)26/h5-7,14-16,19,26-27,29-30,32-33H,1-4H3/t14-,15-,16+,19+,22-,23-/m1/s1

InChIKey

IEXLMWZQCURUMB-JSILLTCQSA-N

Compound name

(1S,4aR,11S,11aR,12S,12aR)-3-acetyl-1-(dimethylamino)-4,4a,6,7,11,12-hexahydroxy-11-methyl-1,11a,12,12a-tetrahydrotetracene-2,5-dione

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]+	460.16020	200.0
[M+Na]+	482.14214	208.0
[M-H]-	458.14564	199.9
[M+NH4]+	477.18674	212.4
[M+K]+	498.11608	206.7
[M+H-H2O]+	442.15018	195.3
[M+HCOO]-	504.15112	205.3
[M+CH3COO]-	518.16677	237.5
[M+Na-2H]-	480.12759	200.4
[M]+	459.15237	201.4
[M]-	459.15347	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.16020

200.0

[M+Na]+

482.14214

208.0

[M-H]-

458.14564

199.9

[M+NH4]+

477.18674

212.4

[M+K]+

498.11608

206.7

[M+H-H2O]+

442.15018

195.3

[M+HCOO]-

504.15112

205.3

[M+CH3COO]-

518.16677

237.5

[M+Na-2H]-

480.12759

200.4

[M]+

459.15237

201.4

[M]-

459.15347

201.4

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

Terramycin-x

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe