PubChemLite - Maduralacton,3-hydroxyl-,pentaacetyl (C36H28O15)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C2C(=C1OC(=O)C)C(=O)C3=C(C4=C(C5=C(C6=C(C=C5CC4)C(OC6=O)OC(=O)C)OC(=O)C)C(=C3C2=O)OC(=O)C)OC)OC(=O)C

InChI

InChI=1S/C36H28O15/c1-12-22(46-13(2)37)11-20-25(31(12)47-14(3)38)30(43)28-27(29(20)42)34(49-16(5)40)24-19(32(28)45-7)9-8-18-10-21-26(33(23(18)24)48-15(4)39)35(44)51-36(21)50-17(6)41/h10-11,36H,8-9H2,1-7H3

InChIKey

XXSBCISVSVEGEJ-UHFFFAOYSA-N

Compound name

(6,8,13,16-tetraacetyloxy-2-methoxy-7-methyl-4,11,18-trioxo-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaen-20-yl) acetate

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]+	701.15008	259.5
[M+Na]+	723.13202	263.9
[M-H]-	699.13552	262.0
[M+NH4]+	718.17662	262.6
[M+K]+	739.10596	255.3
[M+H-H2O]+	683.14006	248.8
[M+HCOO]-	745.14100	264.1
[M+CH3COO]-	759.15665	289.2
[M+Na-2H]-	721.11747	276.3
[M]+	700.14225	279.9
[M]-	700.14335	279.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

701.15008

259.5

[M+Na]+

723.13202

263.9

[M-H]-

699.13552

262.0

[M+NH4]+

718.17662

262.6

[M+K]+

739.10596

255.3

[M+H-H2O]+

683.14006

248.8

[M+HCOO]-

745.14100

264.1

[M+CH3COO]-

759.15665

289.2

[M+Na-2H]-

721.11747

276.3

[M]+

700.14225

279.9

[M]-

700.14335

279.9

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

Maduralacton,3-hydroxyl-,pentaacetyl

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe