CID 499861

4'-o-demethylsordarin(1-)

Structural Information

Molecular Formula
C26H38O8
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)O)O)O
InChI
InChI=1S/C26H38O8/c1-12(2)18-7-15-8-24(10-27)17-6-5-13(3)16(17)9-25(15,26(18,24)23(31)32)11-33-22-21(30)20(29)19(28)14(4)34-22/h7,10,12-17,19-22,28-30H,5-6,8-9,11H2,1-4H3,(H,31,32)/t13-,14-,15+,16-,17-,19-,20-,21+,22-,24+,25+,26+/m1/s1
InChIKey
YTWDSZAPPKUSFS-OIAXQXJYSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-9-formyl-5-methyl-13-propan-2-yl-2-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]tetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

478.25668 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.26396 210.3
[M+Na]+ 501.24590 214.3
[M-H]- 477.24940 212.8
[M+NH4]+ 496.29050 228.5
[M+K]+ 517.21984 211.1
[M+H-H2O]+ 461.25394 210.3
[M+HCOO]- 523.25488 212.8
[M+CH3COO]- 537.27053 234.3
[M+Na-2H]- 499.23135 205.1
[M]+ 478.25613 211.2
[M]- 478.25723 211.2
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