PubChemLite - Neocyclomorusin (C25H24O7)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)CC(OC5=C4C=CC(=C5)O)C(C)(C)O)O)C

InChI

InChI=1S/C25H24O7/c1-24(2)8-7-14-18(32-24)11-16(27)20-21(28)15-10-19(25(3,4)29)30-17-9-12(26)5-6-13(17)22(15)31-23(14)20/h5-9,11,19,26-27,29H,10H2,1-4H3

InChIKey

BKIVBOLDWRIFMA-UHFFFAOYSA-N

Compound name

11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7,7-dimethyl-2,8,17-trioxapentacyclo[12.9.0.03,12.04,9.018,23]tricosa-1(14),3(12),4(9),5,10,18(23),19,21-octaen-13-one

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]+	437.15948	203.1
[M+Na]+	459.14142	212.6
[M-H]-	435.14492	210.8
[M+NH4]+	454.18602	213.0
[M+K]+	475.11536	216.1
[M+H-H2O]+	419.14946	197.3
[M+HCOO]-	481.15040	210.4
[M+CH3COO]-	495.16605	212.0
[M+Na-2H]-	457.12687	210.1
[M]+	436.15165	206.5
[M]-	436.15275	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.15948

203.1

[M+Na]+

459.14142

212.6

[M-H]-

435.14492

210.8

[M+NH4]+

454.18602

213.0

[M+K]+

475.11536

216.1

[M+H-H2O]+

419.14946

197.3

[M+HCOO]-

481.15040

210.4

[M+CH3COO]-

495.16605

212.0

[M+Na-2H]-

457.12687

210.1

[M]+

436.15165

206.5

[M]-

436.15275

206.5

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

Neocyclomorusin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe