PubChemLite - Fumagillin (C26H34O7)

Structural Information

Molecular Formula

SMILES

CC(=CC[C@@H]1[C@@](O1)(C)[C@H]2[C@@H]([C@@H](CC[C@]23CO3)OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)OC)C

InChI

InChI=1S/C26H34O7/c1-18(2)13-14-20-25(3,33-20)24-23(30-4)19(15-16-26(24)17-31-26)32-22(29)12-10-8-6-5-7-9-11-21(27)28/h5-13,19-20,23-24H,14-17H2,1-4H3,(H,27,28)/b7-5+,8-6+,11-9+,12-10+/t19-,20-,23-,24-,25+,26+/m1/s1

InChIKey

NGGMYCMLYOUNGM-CSDLUJIJSA-N

Compound name

(2E,4E,6E,8E)-10-[[(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]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid

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]+	459.23772	208.6
[M+Na]+	481.21966	212.2
[M-H]-	457.22316	215.7
[M+NH4]+	476.26426	208.5
[M+K]+	497.19360	211.7
[M+H-H2O]+	441.22770	204.8
[M+HCOO]-	503.22864	216.2
[M+CH3COO]-	517.24429	233.9
[M+Na-2H]-	479.20511	205.1
[M]+	458.22989	217.1
[M]-	458.23099	217.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.23772

208.6

[M+Na]+

481.21966

212.2

[M-H]-

457.22316

215.7

[M+NH4]+

476.26426

208.5

[M+K]+

497.19360

211.7

[M+H-H2O]+

441.22770

204.8

[M+HCOO]-

503.22864

216.2

[M+CH3COO]-

517.24429

233.9

[M+Na-2H]-

479.20511

205.1

[M]+

458.22989

217.1

[M]-

458.23099

217.1

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

Fumagillin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe