PubChemLite - Lycernuic ketone c (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H]([C@]3(C)CO)O)C

InChI

InChI=1S/C30H48O4/c1-26(2)23(33)10-13-28(4)19-7-8-21-27(3,16-18(19)15-20(32)25(26)28)12-9-22-29(21,5)14-11-24(34)30(22,6)17-31/h15,19,21-25,31,33-34H,7-14,16-17H2,1-6H3/t19-,21-,22+,23+,24+,25-,27-,28+,29+,30+/m0/s1

InChIKey

QLFHDTVFRVKLCZ-ANGLHQKGSA-N

Compound name

(1S,6R,8R,11R,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one

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]+	473.36254	215.5
[M+Na]+	495.34448	220.2
[M-H]-	471.34798	217.0
[M+NH4]+	490.38908	234.1
[M+K]+	511.31842	214.6
[M+H-H2O]+	455.35252	207.9
[M+HCOO]-	517.35346	213.1
[M+CH3COO]-	531.36911	219.6
[M+Na-2H]-	493.32993	214.1
[M]+	472.35471	205.7
[M]-	472.35581	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

215.5

[M+Na]+

495.34448

220.2

[M-H]-

471.34798

217.0

[M+NH4]+

490.38908

234.1

[M+K]+

511.31842

214.6

[M+H-H2O]+

455.35252

207.9

[M+HCOO]-

517.35346

213.1

[M+CH3COO]-

531.36911

219.6

[M+Na-2H]-

493.32993

214.1

[M]+

472.35471

205.7

[M]-

472.35581

205.7

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

Lycernuic ketone c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe