PubChemLite - Prefumagillin (C28H38O5)

Structural Information

Molecular Formula

SMILES

C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@H]1CC[C@]2(CO2)[C@H]([C@@H]1OC)[C@@]3([C@H](O3)CC=C(C)C)C

InChI

InChI=1S/C28H38O5/c1-6-7-8-9-10-11-12-13-14-15-24(29)32-22-18-19-28(20-31-28)26(25(22)30-5)27(4)23(33-27)17-16-21(2)3/h6-16,22-23,25-26H,17-20H2,1-5H3/b7-6+,9-8+,11-10+,13-12+,15-14+/t22-,23-,25-,26-,27+,28+/m1/s1

InChIKey

CBFRYQFEUIODNP-KIKJWTPJSA-N

Compound name

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (2E,4E,6E,8E,10E)-dodeca-2,4,6,8,10-pentaenoate

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]+	455.27918	212.4
[M+Na]+	477.26112	216.1
[M-H]-	453.26462	220.4
[M+NH4]+	472.30572	213.3
[M+K]+	493.23506	215.1
[M+H-H2O]+	437.26916	207.6
[M+HCOO]-	499.27010	221.4
[M+CH3COO]-	513.28575	235.7
[M+Na-2H]-	475.24657	208.7
[M]+	454.27135	220.6
[M]-	454.27245	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.27918

212.4

[M+Na]+

477.26112

216.1

[M-H]-

453.26462

220.4

[M+NH4]+

472.30572

213.3

[M+K]+

493.23506

215.1

[M+H-H2O]+

437.26916

207.6

[M+HCOO]-

499.27010

221.4

[M+CH3COO]-

513.28575

235.7

[M+Na-2H]-

475.24657

208.7

[M]+

454.27135

220.6

[M]-

454.27245

220.6

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

Prefumagillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe