CID 122706175

C33-phthiodiolone a

Structural Information

Molecular Formula
C33H66O3
SMILES
CCCCCCCCCCCCCCCCCCCCC[C@H](C[C@@H](CCCC[C@H](C)C(=O)CC)O)O
InChI
InChI=1S/C33H66O3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31(34)29-32(35)28-25-24-26-30(3)33(36)5-2/h30-32,34-35H,4-29H2,1-3H3/t30-,31+,32+/m0/s1
InChIKey
LSASFXRIJLRCGG-DCMFLLSESA-N
Compound name
(4S,9R,11R)-9,11-dihydroxy-4-methyldotriacontan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

510.5012 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.50848 241.7
[M+Na]+ 533.49042 246.6
[M-H]- 509.49392 227.6
[M+NH4]+ 528.53502 241.1
[M+K]+ 549.46436 248.2
[M+H-H2O]+ 493.49846 241.1
[M+HCOO]- 555.49940 239.5
[M+CH3COO]- 569.51505 249.6
[M+Na-2H]- 531.47587 226.7
[M]+ 510.50065 240.3
[M]- 510.50175 240.3
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.