CID 171118683

(+/-)monhexocin

Structural Information

Molecular Formula
C35H66O8
SMILES
CCCCCCCCCCCCC(C(CCC(C(CCCCCC(CCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O)O
InChI
InChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-14-21-31(38)33(40)23-24-34(41)32(39)22-15-12-13-18-29(36)19-16-17-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29?,30+,31?,32?,33?,34?/m0/s1
InChIKey
AFONYQOWZJWHHG-MOZMCZEASA-N
Compound name
(2S)-4-[(2R)-2,7,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.47577 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.48305 249.6
[M+Na]+ 637.46499 253.4
[M-H]- 613.46849 242.4
[M+NH4]+ 632.50959 248.7
[M+K]+ 653.43893 253.6
[M+H-H2O]+ 597.47303 249.5
[M+HCOO]- 659.47397 243.7
[M+CH3COO]- 673.48962 256.7
[M+Na-2H]- 635.45044 231.6
[M]+ 614.47522 245.5
[M]- 614.47632 245.5
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.