CID 6436222

Muqubilin

Structural Information

Molecular Formula
C24H40O4
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

compound 2d structure
1
Annotation Hits

1
References

7
Patents

392.29266 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.