PubChemLite - Squamocenin (C35H60O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCC1C(O1)CCC2C(O2)CCCCCCCCCCCCC3=C[C@@H](OC3=O)C

InChI

InChI=1S/C35H60O4/c1-3-4-5-6-7-8-12-15-18-21-24-31-33(38-31)26-27-34-32(39-34)25-22-19-16-13-10-9-11-14-17-20-23-30-28-29(2)37-35(30)36/h15,18,28-29,31-34H,3-14,16-17,19-27H2,1-2H3/b18-15-/t29-,31?,32?,33?,34?/m0/s1

InChIKey

AXCHEQKQXURTDA-LRPTWTJHSA-N

Compound name

(2S)-4-[12-[3-[2-[3-[(Z)-dodec-3-enyl]oxiran-2-yl]ethyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one

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]+	545.45644	232.3
[M+Na]+	567.43838	233.6
[M-H]-	543.44188	240.4
[M+NH4]+	562.48298	227.4
[M+K]+	583.41232	229.8
[M+H-H2O]+	527.44642	224.0
[M+HCOO]-	589.44736	243.4
[M+CH3COO]-	603.46301	255.7
[M+Na-2H]-	565.42383	225.3
[M]+	544.44861	247.6
[M]-	544.44971	247.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.45644

232.3

[M+Na]+

567.43838

233.6

[M-H]-

543.44188

240.4

[M+NH4]+

562.48298

227.4

[M+K]+

583.41232

229.8

[M+H-H2O]+

527.44642

224.0

[M+HCOO]-

589.44736

243.4

[M+CH3COO]-

603.46301

255.7

[M+Na-2H]-

565.42383

225.3

[M]+

544.44861

247.6

[M]-

544.44971

247.6

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

Squamocenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe