PubChemLite - Torularhodinaldehyde (C40H52O)

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)/C)/C

InChI

InChI=1S/C40H52O/c1-32(19-12-21-34(3)22-13-23-35(4)24-15-26-37(6)31-41)17-10-11-18-33(2)20-14-25-36(5)28-29-39-38(7)27-16-30-40(39,8)9/h10-15,17-26,28-29,31H,16,27,30H2,1-9H3/b11-10+,19-12+,20-14+,22-13+,24-15+,29-28+,32-17+,33-18+,34-21+,35-23+,36-25+,37-26+

InChIKey

IAEFJGPZEPGPGJ-HMHVFHPLSA-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-dodecaenal

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]+	549.40908	238.8
[M+Na]+	571.39102	237.5
[M-H]-	547.39452	229.4
[M+NH4]+	566.43562	241.8
[M+K]+	587.36496	224.9
[M+H-H2O]+	531.39906	232.5
[M+HCOO]-	593.40000	240.6
[M+CH3COO]-	607.41565	254.7
[M+Na-2H]-	569.37647	223.4
[M]+	548.40125	229.6
[M]-	548.40235	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.40908

238.8

[M+Na]+

571.39102

237.5

[M-H]-

547.39452

229.4

[M+NH4]+

566.43562

241.8

[M+K]+

587.36496

224.9

[M+H-H2O]+

531.39906

232.5

[M+HCOO]-

593.40000

240.6

[M+CH3COO]-

607.41565

254.7

[M+Na-2H]-

569.37647

223.4

[M]+

548.40125

229.6

[M]-

548.40235

229.6

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

Torularhodinaldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe