CID 86289848

1355682-77-7

Structural Information

Molecular Formula
C18H34O7
SMILES
C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC[C@H](CC(=O)O)O)O)O
InChI
InChI=1S/C18H34O7/c1-13-15(20)12-16(21)18(25-13)24-10-8-6-4-2-3-5-7-9-14(19)11-17(22)23/h13-16,18-21H,2-12H2,1H3,(H,22,23)/t13-,14+,15+,16+,18+/m0/s1
InChIKey
SOTOQKINJMPSIE-CWIFOLKKSA-N
Compound name
(3R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxydodecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

362.23044 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.23772 189.6
[M+Na]+ 385.21966 190.2
[M-H]- 361.22316 186.3
[M+NH4]+ 380.26426 197.9
[M+K]+ 401.19360 188.8
[M+H-H2O]+ 345.22770 182.7
[M+HCOO]- 407.22864 199.3
[M+CH3COO]- 421.24429 209.3
[M+Na-2H]- 383.20511 185.2
[M]+ 362.22989 191.0
[M]- 362.23099 191.0
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