PubChemLite - Micaceol (C28H46O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4=C)O)C)C

InChI

InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h11,18-19,21-22,24-26,29H,4,7-10,12-17H2,1-3,5-6H3/t19-,21+,22-,24+,25+,26+,27-,28+/m1/s1

InChIKey

DQZXJJBRXCUVKA-XJLJMEKPSA-N

Compound name

(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-methylidene-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

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]+	399.36214	207.3
[M+Na]+	421.34408	209.1
[M-H]-	397.34758	208.8
[M+NH4]+	416.38868	226.5
[M+K]+	437.31802	201.8
[M+H-H2O]+	381.35212	200.8
[M+HCOO]-	443.35306	211.3
[M+CH3COO]-	457.36871	228.8
[M+Na-2H]-	419.32953	200.3
[M]+	398.35431	200.1
[M]-	398.35541	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.36214

207.3

[M+Na]+

421.34408

209.1

[M-H]-

397.34758

208.8

[M+NH4]+

416.38868

226.5

[M+K]+

437.31802

201.8

[M+H-H2O]+

381.35212

200.8

[M+HCOO]-

443.35306

211.3

[M+CH3COO]-

457.36871

228.8

[M+Na-2H]-

419.32953

200.3

[M]+

398.35431

200.1

[M]-

398.35541

200.1

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

Micaceol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe