CID 460617

Squalestatin 3

Structural Information

Molecular Formula
C25H30O13
SMILES
C[C@H](CC1=CC=CC=C1)[C@@H](C(=C)CC[C@@]23[C@@H]([C@H]([C@@](O2)([C@@]([C@H](O3)C(=O)O)(C(=O)O)O)C(=O)O)O)O)OC(=O)C
InChI
InChI=1S/C25H30O13/c1-12(16(36-14(3)26)13(2)11-15-7-5-4-6-8-15)9-10-23-17(27)18(28)25(38-23,22(33)34)24(35,21(31)32)19(37-23)20(29)30/h4-8,13,16-19,27-28,35H,1,9-11H2,2-3H3,(H,29,30)(H,31,32)(H,33,34)/t13-,16-,17-,18-,19-,23+,24-,25+/m1/s1
InChIKey
RUIMBWGGEYKRPS-UBAHACBWSA-N
Compound name
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

538.16864 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.17592 215.8
[M+Na]+ 561.15786 216.2
[M-H]- 537.16136 213.7
[M+NH4]+ 556.20246 222.0
[M+K]+ 577.13180 220.4
[M+H-H2O]+ 521.16590 214.5
[M+HCOO]- 583.16684 215.8
[M+CH3COO]- 597.18249 239.5
[M+Na-2H]- 559.14331 226.0
[M]+ 538.16809 218.8
[M]- 538.16919 218.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe