CID 11987778

(+-)-ethyl 3-hydroxy-2-methylbutyrate

Structural Information

Molecular Formula
C30H48O3
SMILES
CCC(CC)(/C=C/CC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI
InChI=1S/C30H48O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h9,13-14,18,21,25-28,31-33H,4,6-8,10-12,15-17,19-20H2,1-3,5H3/b18-9+,23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
InChIKey
DRYSPLCGYOPFPU-CQTNNHDRSA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R)-7-ethyl-7-hydroxynon-5-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

456.36035 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.36763 220.9
[M+Na]+ 479.34957 220.2
[M-H]- 455.35307 220.9
[M+NH4]+ 474.39417 232.5
[M+K]+ 495.32351 211.9
[M+H-H2O]+ 439.35761 215.8
[M+HCOO]- 501.35855 224.1
[M+CH3COO]- 515.37420 230.8
[M+Na-2H]- 477.33502 211.6
[M]+ 456.35980 212.0
[M]- 456.36090 212.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe