PubChemLite - Ce(18:1(11z)) (C45H78O2)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=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/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h12-13,26,35-36,38-42H,7-11,14-25,27-34H2,1-6H3/b13-12-/t36-,38+,39?,40?,41?,42?,44+,45-/m1/s1

InChIKey

BNQAKMBVXYXXED-XZMNDPPTSA-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] (Z)-octadec-11-enoate

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]+	651.60744	281.6
[M+Na]+	673.58938	274.9
[M-H]-	649.59288	279.8
[M+NH4]+	668.63398	289.9
[M+K]+	689.56332	265.7
[M+H-H2O]+	633.59742	271.9
[M+HCOO]-	695.59836	280.1
[M+CH3COO]-	709.61401	278.4
[M+Na-2H]-	671.57483	265.9
[M]+	650.59961	280.7
[M]-	650.60071	280.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.60744

281.6

[M+Na]+

673.58938

274.9

[M-H]-

649.59288

279.8

[M+NH4]+

668.63398

289.9

[M+K]+

689.56332

265.7

[M+H-H2O]+

633.59742

271.9

[M+HCOO]-

695.59836

280.1

[M+CH3COO]-

709.61401

278.4

[M+Na-2H]-

671.57483

265.9

[M]+

650.59961

280.7

[M]-

650.60071

280.7

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

Ce(18:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe