PubChemLite - 10-deoxymethymycin (C25H43NO6)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)C)C

InChI

InChI=1S/C25H43NO6/c1-9-21-14(2)10-11-20(27)15(3)12-16(4)23(18(6)24(29)31-21)32-25-22(28)19(26(7)8)13-17(5)30-25/h10-11,14-19,21-23,25,28H,9,12-13H2,1-8H3/b11-10+/t14-,15-,16+,17-,18-,19+,21-,22-,23+,25+/m1/s1

InChIKey

DZGHWPQKGWXOHD-NHLONWFASA-N

Compound name

(3R,4S,5S,7R,9E,11R,12R)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-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]+	454.31633	212.2
[M+Na]+	476.29827	216.4
[M-H]-	452.30177	217.8
[M+NH4]+	471.34287	216.7
[M+K]+	492.27221	217.4
[M+H-H2O]+	436.30631	208.5
[M+HCOO]-	498.30725	222.5
[M+CH3COO]-	512.32290	239.7
[M+Na-2H]-	474.28372	203.5
[M]+	453.30850	211.2
[M]-	453.30960	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.31633

212.2

[M+Na]+

476.29827

216.4

[M-H]-

452.30177

217.8

[M+NH4]+

471.34287

216.7

[M+K]+

492.27221

217.4

[M+H-H2O]+

436.30631

208.5

[M+HCOO]-

498.30725

222.5

[M+CH3COO]-

512.32290

239.7

[M+Na-2H]-

474.28372

203.5

[M]+

453.30850

211.2

[M]-

453.30960

211.2

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

10-deoxymethymycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe