PubChemLite - Ce(20:1(11z)) (C47H82O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/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/C47H82O2/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/h14-15,28,37-38,40-44H,7-13,16-27,29-36H2,1-6H3/b15-14-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1

InChIKey

OWTYWMJVQZQWFH-JQTKPCACSA-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)-icos-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]+	679.63878	288.1
[M+Na]+	701.62072	290.7
[M+NH4]+	696.66532	295.5
[M+K]+	717.59466	277.1
[M-H]-	677.62422	288.8
[M+Na-2H]-	699.60617	283.1
[M]+	678.63095	288.6
[M]-	678.63205	288.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

679.63878

288.1

[M+Na]+

701.62072

290.7

[M+NH4]+

696.66532

295.5

[M+K]+

717.59466

277.1

[M-H]-

677.62422

288.8

[M+Na-2H]-

699.60617

283.1

[M]+

678.63095

288.6

[M]-

678.63205

288.6

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

Ce(20:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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