CID 460635

Chembl315705

Structural Information

Molecular Formula
C30H38O15
SMILES
CCCCOC(=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/C30H38O15/c1-5-6-14-41-27(39)43-22-21(32)28(44-23(24(33)34)29(40,25(35)36)30(22,45-28)26(37)38)13-12-16(2)20(42-18(4)31)17(3)15-19-10-8-7-9-11-19/h7-11,17,20-23,32,40H,2,5-6,12-15H2,1,3-4H3,(H,33,34)(H,35,36)(H,37,38)/t17-,20-,21-,22-,23-,28+,29-,30+/m1/s1
InChIKey
QFRJLWJCUPSILB-VPWWIEHXSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-butoxycarbonyloxy-4,7-dihydroxy-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

638.22107 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.22835 218.8
[M+Na]+ 661.21029 219.3
[M-H]- 637.21379 221.3
[M+NH4]+ 656.25489 220.7
[M+K]+ 677.18423 213.0
[M+H-H2O]+ 621.21833 206.1
[M+HCOO]- 683.21927 222.9
[M+CH3COO]- 697.23492 258.5
[M+Na-2H]- 659.19574 241.4
[M]+ 638.22052 234.1
[M]- 638.22162 234.1
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.