PubChemLite - Fumosorinone (C29H35NO5)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C)C[C@@H](C)/C=C(\C)/C=C/C=C/C=C(\C)/C(=O)C1C(=O)C(=CN(C1=O)O)C2=CC=C(C=C2)O

InChI

InChI=1S/C29H35NO5/c1-6-19(2)16-21(4)17-20(3)10-8-7-9-11-22(5)27(32)26-28(33)25(18-30(35)29(26)34)23-12-14-24(31)15-13-23/h7-15,17-19,21,26,31,35H,6,16H2,1-5H3/b9-7+,10-8+,20-17+,22-11+/t19-,21-,26?/m1/s1

InChIKey

ZEUWGPMKHKLZSS-HJPIBXSNSA-N

Compound name

1-hydroxy-5-(4-hydroxyphenyl)-3-[(2E,4E,6E,8E,10R,12R)-2,8,10,12-tetramethyltetradeca-2,4,6,8-tetraenoyl]pyridine-2,4-dione

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]+	478.25881	216.2
[M+Na]+	500.24075	218.3
[M-H]-	476.24425	217.3
[M+NH4]+	495.28535	221.1
[M+K]+	516.21469	212.0
[M+H-H2O]+	460.24879	207.8
[M+HCOO]-	522.24973	225.7
[M+CH3COO]-	536.26538	238.5
[M+Na-2H]-	498.22620	205.4
[M]+	477.25098	215.6
[M]-	477.25208	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.25881

216.2

[M+Na]+

500.24075

218.3

[M-H]-

476.24425

217.3

[M+NH4]+

495.28535

221.1

[M+K]+

516.21469

212.0

[M+H-H2O]+

460.24879

207.8

[M+HCOO]-

522.24973

225.7

[M+CH3COO]-

536.26538

238.5

[M+Na-2H]-

498.22620

205.4

[M]+

477.25098

215.6

[M]-

477.25208

215.6

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

Fumosorinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe