CID 6476007

(e)-13-[(2s,3r,4r,5s)-3,4-dihydroxy-5-[[(2r,3s)-3-[(1s,2s)-2-hydroxy-1-methyl-propyl]oxiran-2-yl]methyl]tetrahydropyran-2-yl]-12-methyl-10-oxo-tridec-11-enoic acid

Structural Information

Molecular Formula
C26H44O8
SMILES
C[C@H]([C@H]1[C@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)CCCCCCCCC(=O)O)/C)[C@H](C)O
InChI
InChI=1S/C26H44O8/c1-16(12-20(28)10-8-6-4-5-7-9-11-23(29)30)13-21-25(32)24(31)19(15-33-21)14-22-26(34-22)17(2)18(3)27/h12,17-19,21-22,24-27,31-32H,4-11,13-15H2,1-3H3,(H,29,30)/b16-12+/t17-,18-,19-,21-,22+,24+,25-,26-/m0/s1
InChIKey
HRXJGZJQHHUGOH-YINQFVIBSA-N
Compound name
(E)-13-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2R,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-12-methyl-10-oxotridec-11-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

484.30362 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.31090 212.3
[M+Na]+ 507.29284 212.6
[M-H]- 483.29634 213.4
[M+NH4]+ 502.33744 210.3
[M+K]+ 523.26678 209.9
[M+H-H2O]+ 467.30088 205.2
[M+HCOO]- 529.30182 216.9
[M+CH3COO]- 543.31747 237.4
[M+Na-2H]- 505.27829 203.1
[M]+ 484.30307 217.9
[M]- 484.30417 217.9
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.