PubChemLite - (+)-filicenal (C30H50O)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4(C3CC[C@]5([C@H]4CCCC5C=O)C)C)C)C)C

InChI

InChI=1S/C30H50O/c1-20(2)22-11-12-24-27(22,4)15-17-30(7)25-13-14-26(3)21(19-31)9-8-10-23(26)28(25,5)16-18-29(24,30)6/h19-25H,8-18H2,1-7H3/t21?,22-,23-,24-,25?,26-,27-,28+,29+,30-/m1/s1

InChIKey

VDIGOFTXNYKMHY-RWLZXCKLSA-N

Compound name

(3R,3aR,5aR,7aS,11aS,11bS,13aS,13bR)-3a,5a,7a,11b,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,8,9,10,11,11a,12,13,13b-hexadecahydrocyclopenta[a]chrysene-8-carbaldehyde

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]+	427.39345	210.7
[M+Na]+	449.37539	214.4
[M-H]-	425.37889	213.7
[M+NH4]+	444.41999	235.3
[M+K]+	465.34933	206.6
[M+H-H2O]+	409.38343	201.2
[M+HCOO]-	471.38437	211.6
[M+CH3COO]-	485.40002	216.1
[M+Na-2H]-	447.36084	206.4
[M]+	426.38562	202.1
[M]-	426.38672	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

210.7

[M+Na]+

449.37539

214.4

[M-H]-

425.37889

213.7

[M+NH4]+

444.41999

235.3

[M+K]+

465.34933

206.6

[M+H-H2O]+

409.38343

201.2

[M+HCOO]-

471.38437

211.6

[M+CH3COO]-

485.40002

216.1

[M+Na-2H]-

447.36084

206.4

[M]+

426.38562

202.1

[M]-

426.38672

202.1

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

(+)-filicenal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe