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

3
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

patents stripe