PubChemLite - Capoamycin (C35H38O10)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C/C=C/C(=O)OC1C(OC(CC1O)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=CC5(C4(C(=O)C=C(C5)C)O)O)O)C

InChI

InChI=1S/C35H38O10/c1-4-5-6-7-8-9-10-11-27(38)45-33-20(3)44-25(17-24(33)36)21-12-13-22-28(30(21)39)31(40)23-14-15-34(42)18-19(2)16-26(37)35(34,43)29(23)32(22)41/h8-16,20,24-25,33,36,39,42-43H,4-7,17-18H2,1-3H3/b9-8+,11-10+

InChIKey

MCNOFFKXBMHLAD-BNFZFUHLSA-N

Compound name

[6-(4a,8,12b-trihydroxy-3-methyl-1,7,12-trioxo-4H-benzo[a]anthracen-9-yl)-4-hydroxy-2-methyloxan-3-yl] (2E,4E)-deca-2,4-dienoate

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]+	619.25378	245.1
[M+Na]+	641.23572	253.9
[M+NH4]+	636.28032	249.3
[M+K]+	657.20966	245.3
[M-H]-	617.23922	246.1
[M+Na-2H]-	639.22117	243.6
[M]+	618.24595	246.4
[M]-	618.24705	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.25378

245.1

[M+Na]+

641.23572

253.9

[M+NH4]+

636.28032

249.3

[M+K]+

657.20966

245.3

[M-H]-

617.23922

246.1

[M+Na-2H]-

639.22117

243.6

[M]+

618.24595

246.4

[M]-

618.24705

246.4

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

Capoamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe