CID 485851

Sordarin

Structural Information

Molecular Formula
C27H40O8
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)O)O
InChI
InChI=1S/C27H40O8/c1-13(2)19-8-16-9-25(11-28)18-7-6-14(3)17(18)10-26(16,27(19,25)24(31)32)12-34-23-21(30)20(29)22(33-5)15(4)35-23/h8,11,13-18,20-23,29-30H,6-7,9-10,12H2,1-5H3,(H,31,32)/t14-,15-,16+,17-,18-,20+,21+,22-,23-,25+,26+,27+/m1/s1
InChIKey
OGGVRVMISBQNMQ-YPBSLCSMSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-[[(2R,3S,4S,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

75
References

6
Patents

492.2723 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.27958 213.5
[M+Na]+ 515.26152 217.4
[M-H]- 491.26502 217.1
[M+NH4]+ 510.30612 231.8
[M+K]+ 531.23546 214.7
[M+H-H2O]+ 475.26956 213.0
[M+HCOO]- 537.27050 217.1
[M+CH3COO]- 551.28615 238.8
[M+Na-2H]- 513.24697 208.1
[M]+ 492.27175 216.3
[M]- 492.27285 216.3
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