PubChemLite - Muqubilin (C24H40O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)CC/C(=C/CC[C@]2(CC[C@H](OO2)[C@@H](C)C(=O)O)C)/C

InChI

InChI=1S/C24H40O4/c1-17(11-12-20-18(2)10-8-14-23(20,4)5)9-7-15-24(6)16-13-21(27-28-24)19(3)22(25)26/h9,19,21H,7-8,10-16H2,1-6H3,(H,25,26)/b17-9+/t19-,21+,24+/m1/s1

InChIKey

ZJKZMXQQSDVDLA-LAJJABCHSA-N

Compound name

(2R)-2-[(3S,6S)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid

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]+	393.29994	199.3
[M+Na]+	415.28188	200.7
[M-H]-	391.28538	203.7
[M+NH4]+	410.32648	211.1
[M+K]+	431.25582	200.3
[M+H-H2O]+	375.28992	193.3
[M+HCOO]-	437.29086	207.9
[M+CH3COO]-	451.30651	223.0
[M+Na-2H]-	413.26733	195.9
[M]+	392.29211	198.7
[M]-	392.29321	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.29994

199.3

[M+Na]+

415.28188

200.7

[M-H]-

391.28538

203.7

[M+NH4]+

410.32648

211.1

[M+K]+

431.25582

200.3

[M+H-H2O]+

375.28992

193.3

[M+HCOO]-

437.29086

207.9

[M+CH3COO]-

451.30651

223.0

[M+Na-2H]-

413.26733

195.9

[M]+

392.29211

198.7

[M]-

392.29321

198.7

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

Muqubilin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe