CID 5458687

Cotylenin a

Structural Information

Molecular Formula
C33H50O11
SMILES
C[C@@H]1[C@@H]\2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4C(C5[C@@]6(C(O4)COC)OC(O5)[C@](O6)(C)C7CO7)O)C(C)C)C)(COC)O
InChI
InChI=1S/C33H50O11/c1-16(2)18-8-10-30(4)12-20-19(9-11-32(20,36)15-38-7)17(3)24(34)26(23(18)30)41-28-25(35)27-33(22(40-28)13-37-6)43-29(42-27)31(5,44-33)21-14-39-21/h12,16-17,19,21-22,24-29,34-36H,8-11,13-15H2,1-7H3/b20-12+/t17-,19+,21?,22?,24-,25?,26-,27?,28-,29?,30-,31+,32+,33+/m1/s1
InChIKey
SMQRKTIIIYTOTN-BQPZYPMMSA-N
Compound name
(1R,2E,4R,7S,8R,9R,10R)-10-[[(1R,4S,9S)-5-hydroxy-2-(methoxymethyl)-9-methyl-9-(oxiran-2-yl)-3,7,10,11-tetraoxatricyclo[6.2.1.01,6]undecan-4-yl]oxy]-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

29
References

0
Patents

622.3353 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.34258 238.3
[M+Na]+ 645.32452 239.5
[M+NH4]+ 640.36912 240.4
[M+K]+ 661.29846 277.6
[M-H]- 621.32802 241.6
[M+Na-2H]- 643.30997 276.6
[M]+ 622.33475 239.9
[M]- 622.33585 239.9
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

No patent data available for this compound.