CID 146682924

Dokdolipid c

Structural Information

Molecular Formula
C30H56O12
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2O[C@H](CCCCCCCCCCCCC[C@@H](C)O)CC(=O)O)C)O)O)O)O)O
InChI
InChI=1S/C30H56O12/c1-18(31)15-13-11-9-7-5-4-6-8-10-12-14-16-21(17-22(32)33)41-30-28(26(37)24(35)20(3)40-30)42-29-27(38)25(36)23(34)19(2)39-29/h18-21,23-31,34-38H,4-17H2,1-3H3,(H,32,33)/t18-,19+,20+,21-,23+,24+,25-,26-,27-,28-,29+,30+/m1/s1
InChIKey
RYTIKEDVGHOTEX-AKPHOZAOSA-N
Compound name
(3R,17R)-3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-17-hydroxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.3772 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.38448 248.6
[M+Na]+ 631.36642 243.5
[M-H]- 607.36992 243.9
[M+NH4]+ 626.41102 239.8
[M+K]+ 647.34036 244.8
[M+H-H2O]+ 591.37446 240.0
[M+HCOO]- 653.37540 256.4
[M+CH3COO]- 667.39105 257.0
[M+Na-2H]- 629.35187 235.5
[M]+ 608.37665 251.8
[M]- 608.37775 251.8
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

No patent data available for this compound.