PubChemLite - Ce(dime(9,3)) (C45H74O3)

Structural Information

Molecular Formula

SMILES

CCCC1=C(C(=C(O1)CCCCCCCCC(=O)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)C)C

InChI

InChI=1S/C45H74O3/c1-9-17-41-33(5)34(6)42(48-41)20-14-12-10-11-13-15-21-43(46)47-36-26-28-44(7)35(30-36)22-23-37-39-25-24-38(32(4)19-16-18-31(2)3)45(39,8)29-27-40(37)44/h22,31-32,36-40H,9-21,23-30H2,1-8H3

InChIKey

CAMLOFZLMGEUMA-UHFFFAOYSA-N

Compound name

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate

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]+	663.57108	280.7
[M+Na]+	685.55302	277.4
[M-H]-	661.55652	284.8
[M+NH4]+	680.59762	289.6
[M+K]+	701.52696	270.5
[M+H-H2O]+	645.56106	272.7
[M+HCOO]-	707.56200	280.5
[M+CH3COO]-	721.57765	281.2
[M+Na-2H]-	683.53847	263.7
[M]+	662.56325	282.2
[M]-	662.56435	282.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.57108

280.7

[M+Na]+

685.55302

277.4

[M-H]-

661.55652

284.8

[M+NH4]+

680.59762

289.6

[M+K]+

701.52696

270.5

[M+H-H2O]+

645.56106

272.7

[M+HCOO]-

707.56200

280.5

[M+CH3COO]-

721.57765

281.2

[M+Na-2H]-

683.53847

263.7

[M]+

662.56325

282.2

[M]-

662.56435

282.2

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

Ce(dime(9,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe