PubChemLite - Torularhodin (C40H52O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O)/C)/C

InChI

InChI=1S/C40H52O2/c1-31(19-12-21-33(3)22-13-23-34(4)25-15-26-37(7)39(41)42)17-10-11-18-32(2)20-14-24-35(5)28-29-38-36(6)27-16-30-40(38,8)9/h10-15,17-26,28-29H,16,27,30H2,1-9H3,(H,41,42)/b11-10+,19-12+,20-14+,22-13+,25-15+,29-28+,31-17+,32-18+,33-21+,34-23+,35-24+,37-26+

InChIKey

NESPPCWGYRQEJQ-VATUXEBJSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaenoic 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]+	565.40398	229.6
[M+Na]+	587.38592	245.4
[M-H]-	563.38942	230.1
[M+NH4]+	582.43052	240.8
[M+K]+	603.35986	228.1
[M+H-H2O]+	547.39396	236.4
[M+HCOO]-	609.39490	235.6
[M+CH3COO]-	623.41055	255.1
[M+Na-2H]-	585.37137	225.3
[M]+	564.39615	227.3
[M]-	564.39725	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.40398

229.6

[M+Na]+

587.38592

245.4

[M-H]-

563.38942

230.1

[M+NH4]+

582.43052

240.8

[M+K]+

603.35986

228.1

[M+H-H2O]+

547.39396

236.4

[M+HCOO]-

609.39490

235.6

[M+CH3COO]-

623.41055

255.1

[M+Na-2H]-

585.37137

225.3

[M]+

564.39615

227.3

[M]-

564.39725

227.3

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

Torularhodin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe