CID 460619

Chembl263277

Structural Information

Molecular Formula
C30H38O14
SMILES
CCCCC(=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/C30H38O14/c1-5-6-12-20(32)42-23-22(33)28(43-24(25(34)35)29(40,26(36)37)30(23,44-28)27(38)39)14-13-16(2)21(41-18(4)31)17(3)15-19-10-8-7-9-11-19/h7-11,17,21-24,33,40H,2,5-6,12-15H2,1,3-4H3,(H,34,35)(H,36,37)(H,38,39)/t17-,21-,22-,23-,24-,28+,29-,30+/m1/s1
InChIKey
KDQLIIGACCCWEH-HYACEJNMSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-pentanoyloxy-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

622.22614 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.23342 217.3
[M+Na]+ 645.21536 218.2
[M-H]- 621.21886 219.9
[M+NH4]+ 640.25996 219.4
[M+K]+ 661.18930 211.9
[M+H-H2O]+ 605.22340 204.6
[M+HCOO]- 667.22434 221.6
[M+CH3COO]- 681.23999 256.8
[M+Na-2H]- 643.20081 240.2
[M]+ 622.22559 233.7
[M]- 622.22669 233.7
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.