CID 6481488

[(2s,3s,4r,5r)-2-methyl-5-(2-methylbutanoyloxy)-6-(tetrahydroxy-methyl-oxo-pentyl-[?]yl)oxy-4-[(3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (2r,3r)-3-hydroxy-2-methyl-butanoate

Structural Information

Molecular Formula
C50H86O22
SMILES
CCCCC[C@H]1CCCCCCCCCC(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O1)C)O)O)OC4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)[C@H](C)[C@@H](C)O)OC5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)C(C)CC)O)O
InChI
InChI=1S/C50H86O22/c1-9-11-17-20-30-21-18-15-13-12-14-16-19-22-32(52)62-23-31-35(55)38(58)42(49(67-31)70-41-37(57)34(54)28(7)64-48(41)66-30)71-50-44(69-45(60)24(3)10-2)43(72-47-39(59)36(56)33(53)27(6)63-47)40(29(8)65-50)68-46(61)25(4)26(5)51/h24-31,33-44,47-51,53-59H,9-23H2,1-8H3/t24?,25-,26-,27+,28-,29+,30+,31-,33+,34+,35-,36-,37+,38+,39-,40+,41-,42-,43-,44-,47?,48+,49?,50?/m1/s1
InChIKey
ZKPMGXPDKQTAII-IDTMHTJDSA-N
Compound name
[(2S,3S,4R,5R)-2-methyl-5-(2-methylbutanoyloxy)-6-[[(3R,4S,5R,6R,8R,10S,23R,24S,25S,26R)-4,5,24,25-tetrahydroxy-6-methyl-20-oxo-10-pentyl-2,7,9,21,27-pentaoxatricyclo[21.3.1.03,8]heptacosan-26-yl]oxy]-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2R,3R)-3-hydroxy-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1038.561 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.5683 322.5
[M+Na]+ 1061.5502 318.2
[M-H]- 1037.5537 318.6
[M+NH4]+ 1056.5948 320.9
[M+K]+ 1077.5242 312.0
[M+H-H2O]+ 1021.5583 313.6
[M+HCOO]- 1083.5592 320.9
[M+CH3COO]- 1097.5749 322.8
[M+Na-2H]- 1059.5357 349.8
[M]+ 1038.5605 328.4
[M]- 1038.5615 328.4
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.