CID 24892780

Glycosyl-4,4'-diaponeurosporenoate

Structural Information

Molecular Formula
C36H50O7
SMILES
CC(=CCC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)C
InChI
InChI=1S/C36H50O7/c1-25(2)14-10-17-28(5)20-11-18-26(3)15-8-9-16-27(4)19-12-21-29(6)22-13-23-30(7)35(41)43-36-34(40)33(39)32(38)31(24-37)42-36/h8-9,11-16,18-23,31-34,36-40H,10,17,24H2,1-7H3/b9-8+,18-11+,19-12+,22-13+,26-15+,27-16+,28-20+,29-21+,30-23+/t31-,32-,33+,34-,36+/m1/s1
InChIKey
ZBQZCMIYCTXPBB-GQBMLQGDSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

27
Patents

594.35565 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.36293 237.8
[M+Na]+ 617.34487 241.4
[M+NH4]+ 612.38947 237.8
[M+K]+ 633.31881 239.5
[M-H]- 593.34837 238.0
[M+Na-2H]- 615.33032 241.9
[M]+ 594.35510 238.0
[M]- 594.35620 238.0
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