CID 86289782

1355682-18-6

Structural Information

Molecular Formula
C19H36O6
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCC(=O)O)O)O
InChI
InChI=1S/C19H36O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)/t15-,16+,17+,19+/m0/s1
InChIKey
BMAOWSPJJLOKGM-DODZYUBVSA-N
Compound name
13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

360.2512 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.25848 191.2
[M+Na]+ 383.24042 192.3
[M-H]- 359.24392 189.2
[M+NH4]+ 378.28502 200.6
[M+K]+ 399.21436 190.2
[M+H-H2O]+ 343.24846 184.1
[M+HCOO]- 405.24940 203.0
[M+CH3COO]- 419.26505 211.2
[M+Na-2H]- 381.22587 187.8
[M]+ 360.25065 194.1
[M]- 360.25175 194.1
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