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 258.5
[M+Na]+ 645.32452 260.4
[M-H]- 621.32802 259.2
[M+NH4]+ 640.36912 259.9
[M+K]+ 661.29846 236.4
[M+H-H2O]+ 605.33256 232.1
[M+HCOO]- 667.33350 261.1
[M+CH3COO]- 681.34915 263.1
[M+Na-2H]- 643.30997 265.3
[M]+ 622.33475 259.8
[M]- 622.33585 259.8
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

No patent data available for this compound.