PubChemLite - Iyomycin-f (C39H48N2O9)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=C(C=C4C5CC(C(C(O5)C)O)N(C)C)C6CC(C(C(O6)C)O)(C)N(C)C)O

InChI

InChI=1S/C39H48N2O9/c1-11-17(2)26-15-25(42)29-18(3)12-23-31(37(29)50-26)36(46)32-30(35(23)45)21(27-14-24(40(7)8)33(43)19(4)48-27)13-22(34(32)44)28-16-39(6,41(9)10)38(47)20(5)49-28/h11-13,15,19-20,24,27-28,33,38,43-44,47H,14,16H2,1-10H3/b17-11-

InChIKey

MFTJRTUKCOVIMD-BOPFTXTBSA-N

Compound name

2-[(Z)-but-2-en-2-yl]-10-[4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione

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]+	689.34328	262.8
[M+Na]+	711.32522	267.9
[M-H]-	687.32872	262.6
[M+NH4]+	706.36982	266.2
[M+K]+	727.29916	259.3
[M+H-H2O]+	671.33326	254.8
[M+HCOO]-	733.33420	267.5
[M+CH3COO]-	747.34985	299.0
[M+Na-2H]-	709.31067	293.1
[M]+	688.33545	288.5
[M]-	688.33655	288.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

689.34328

262.8

[M+Na]+

711.32522

267.9

[M-H]-

687.32872

262.6

[M+NH4]+

706.36982

266.2

[M+K]+

727.29916

259.3

[M+H-H2O]+

671.33326

254.8

[M+HCOO]-

733.33420

267.5

[M+CH3COO]-

747.34985

299.0

[M+Na-2H]-

709.31067

293.1

[M]+

688.33545

288.5

[M]-

688.33655

288.5

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

Iyomycin-f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe