CID 460636

Chembl88601

Structural Information

Molecular Formula
C35H48O15
SMILES
CCCCCCCCCOC(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCC(=C)[C@H]([C@H](C)CC3=CC=CC=C3)OC(=O)C)O
InChI
InChI=1S/C35H48O15/c1-5-6-7-8-9-10-14-19-46-32(44)48-27-26(37)33(49-28(29(38)39)34(45,30(40)41)35(27,50-33)31(42)43)18-17-21(2)25(47-23(4)36)22(3)20-24-15-12-11-13-16-24/h11-13,15-16,22,25-28,37,45H,2,5-10,14,17-20H2,1,3-4H3,(H,38,39)(H,40,41)(H,42,43)/t22-,25-,26-,27-,28-,33+,34-,35+/m1/s1
InChIKey
NSIRWOKEFASLAP-SNSJSOOVSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.2993 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.30658 232.1
[M+Na]+ 731.28852 232.7
[M-H]- 707.29202 234.8
[M+NH4]+ 726.33312 234.0
[M+K]+ 747.26246 225.7
[M+H-H2O]+ 691.29656 219.1
[M+HCOO]- 753.29750 235.9
[M+CH3COO]- 767.31315 271.4
[M+Na-2H]- 729.27397 255.3
[M]+ 708.29875 247.6
[M]- 708.29985 247.6
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.