PubChemLite - Ce(20:4(8z,11z,14z,17z)) (C47H76O2)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4[C@H](C)CCCC(C)C)C)C

InChI

InChI=1S/C47H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h8-9,11-12,14-15,17-18,28,37-38,40-44H,7,10,13,16,19-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

InChIKey

HZUAPDDXDDVFOX-FETKFLJASA-N

Compound name

[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

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]+	673.59181	285.4
[M+Na]+	695.57375	279.0
[M-H]-	671.57725	283.4
[M+NH4]+	690.61835	292.8
[M+K]+	711.54769	267.6
[M+H-H2O]+	655.58179	275.8
[M+HCOO]-	717.58273	283.9
[M+CH3COO]-	731.59838	280.5
[M+Na-2H]-	693.55920	269.0
[M]+	672.58398	282.9
[M]-	672.58508	282.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.59181

285.4

[M+Na]+

695.57375

279.0

[M-H]-

671.57725

283.4

[M+NH4]+

690.61835

292.8

[M+K]+

711.54769

267.6

[M+H-H2O]+

655.58179

275.8

[M+HCOO]-

717.58273

283.9

[M+CH3COO]-

731.59838

280.5

[M+Na-2H]-

693.55920

269.0

[M]+

672.58398

282.9

[M]-

672.58508

282.9

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

Ce(20:4(8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe