CID 101746970

[(1r,2r,3s,4s,5r,6s)-2,3,4,5-tetrahydroxy-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 9-methylheptadecanoate

Structural Information

Molecular Formula
C30H56O12
SMILES
CCCCCCCCC(C)CCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C30H56O12/c1-3-4-5-6-8-11-14-18(2)15-12-9-7-10-13-16-20(32)41-28-25(37)23(35)24(36)26(38)29(28)42-30-27(39)22(34)21(33)19(17-31)40-30/h18-19,21-31,33-39H,3-17H2,1-2H3/t18?,19-,21-,22+,23+,24+,25-,26-,27-,28-,29+,30+/m1/s1
InChIKey
YIKVPKTVJAIMRX-QHCLWVNXSA-N
Compound name
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] 9-methylheptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.3772 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.38448 245.7
[M+Na]+ 631.36642 241.1
[M-H]- 607.36992 240.7
[M+NH4]+ 626.41102 238.1
[M+K]+ 647.34036 240.7
[M+H-H2O]+ 591.37446 237.5
[M+HCOO]- 653.37540 256.3
[M+CH3COO]- 667.39105 254.7
[M+Na-2H]- 629.35187 232.1
[M]+ 608.37665 238.0
[M]- 608.37775 238.0
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.