PubChemLite - 3',11-dibutyrylankinomycin (C41H47NO11)

Structural Information

Molecular Formula

SMILES

CCCC(=O)OC1C(OC(CC1(C)N(C)C)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C5=C(C(=C4)C)C(=O)C=C(O5)C6(C(O6)C7C(O7)C)C)OC(=O)CCC)C

InChI

InChI=1S/C41H47NO11/c1-10-12-28(44)51-36-22(26-18-40(6,42(8)9)38(21(5)48-26)52-29(45)13-11-2)14-15-23-31(36)34(47)32-24(33(23)46)16-19(3)30-25(43)17-27(50-37(30)32)41(7)39(53-41)35-20(4)49-35/h14-17,20-21,26,35,38-39H,10-13,18H2,1-9H3

InChIKey

JBIOZJJHEWKRHG-UHFFFAOYSA-N

Compound name

[6-[11-butanoyloxy-5-methyl-2-[2-methyl-3-(3-methyloxiran-2-yl)oxiran-2-yl]-4,7,12-trioxonaphtho[2,3-h]chromen-10-yl]-4-(dimethylamino)-2,4-dimethyloxan-3-yl] butanoate

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]+	730.32222	259.4
[M+Na]+	752.30416	264.4
[M-H]-	728.30766	273.6
[M+NH4]+	747.34876	250.5
[M+K]+	768.27810	270.6
[M+H-H2O]+	712.31220	251.8
[M+HCOO]-	774.31314	260.2
[M+CH3COO]-	788.32879	293.1
[M+Na-2H]-	750.28961	267.1
[M]+	729.31439	276.8
[M]-	729.31549	276.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

730.32222

259.4

[M+Na]+

752.30416

264.4

[M-H]-

728.30766

273.6

[M+NH4]+

747.34876

250.5

[M+K]+

768.27810

270.6

[M+H-H2O]+

712.31220

251.8

[M+HCOO]-

774.31314

260.2

[M+CH3COO]-

788.32879

293.1

[M+Na-2H]-

750.28961

267.1

[M]+

729.31439

276.8

[M]-

729.31549

276.8

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

3',11-dibutyrylankinomycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe