CID 129901605

17-hydrocyangeloylgomism q

Structural Information

Molecular Formula
C30H40O9
SMILES
CC[C@@]1([C@H](CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@@H]1OC(=O)/C(=C\C)/C)OC)OC)OC)OC)OC)OC)C)O
InChI
InChI=1S/C30H40O9/c1-11-16(3)29(31)39-28-19-15-21(34-6)25(36-8)27(38-10)23(19)22-18(13-17(4)30(28,32)12-2)14-20(33-5)24(35-7)26(22)37-9/h11,14-15,17,28,32H,12-13H2,1-10H3/b16-11-/t17-,28-,30-/m0/s1
InChIKey
SHWDQWHHFUTJNU-INNHSLHUSA-N
Compound name
[(8S,9S,10S)-9-ethyl-9-hydroxy-3,4,5,14,15,16-hexamethoxy-10-methyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.2672 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.27448 214.0
[M+Na]+ 567.25642 218.6
[M-H]- 543.25992 215.7
[M+NH4]+ 562.30102 218.1
[M+K]+ 583.23036 218.8
[M+H-H2O]+ 527.26446 208.8
[M+HCOO]- 589.26540 218.8
[M+CH3COO]- 603.28105 253.8
[M+Na-2H]- 565.24187 207.6
[M]+ 544.26665 219.4
[M]- 544.26775 219.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.