PubChemLite - Nogalomycinic acid (C38H47NO16)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2CC(C(C3=CC4=C(C(=C23)O)C(=O)C5=C(C=C6C(=C5C4=O)OC7C(C(C(C6(O7)C)O)N(C)C)O)O)C(=O)O)(C)O)OC)(C)OC)OC

InChI

InChI=1S/C38H47NO16/c1-13-31(49-7)38(4,51-9)32(50-8)35(52-13)53-18-12-36(2,48)23(33(46)47)14-10-15-20(26(42)19(14)18)27(43)21-17(40)11-16-29(22(21)25(15)41)54-34-28(44)24(39(5)6)30(45)37(16,3)55-34/h10-11,13,18,23-24,28,30-32,34-35,40,42,44-45,48H,12H2,1-9H3,(H,46,47)

InChIKey

HPSWLXWDFWBBLR-UHFFFAOYSA-N

Compound name

23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl-6,17-dioxo-10-(3,4,5-trimethoxy-4,6-dimethyloxan-2-yl)oxy-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylic 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]+	774.29678	271.0
[M+Na]+	796.27872	273.8
[M-H]-	772.28222	268.1
[M+NH4]+	791.32332	272.6
[M+K]+	812.25266	265.8
[M+H-H2O]+	756.28676	267.1
[M+HCOO]-	818.28770	273.9
[M+CH3COO]-	832.30335	277.1
[M+Na-2H]-	794.26417	296.3
[M]+	773.28895	284.8
[M]-	773.29005	284.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

774.29678

271.0

[M+Na]+

796.27872

273.8

[M-H]-

772.28222

268.1

[M+NH4]+

791.32332

272.6

[M+K]+

812.25266

265.8

[M+H-H2O]+

756.28676

267.1

[M+HCOO]-

818.28770

273.9

[M+CH3COO]-

832.30335

277.1

[M+Na-2H]-

794.26417

296.3

[M]+

773.28895

284.8

[M]-

773.29005

284.8

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

Nogalomycinic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe