CID 5469374

Nsc687147

Structural Information

Molecular Formula
C36H56O4
SMILES
CC1=C(C(=C(C(=C1OC)OC)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI
InChI=1S/C36H56O4/c1-26(2)16-12-17-27(3)18-13-19-28(4)20-14-21-29(5)22-15-23-30(6)24-25-32-31(7)33(37-8)35(39-10)36(40-11)34(32)38-9/h16,18,20,22,24H,12-15,17,19,21,23,25H2,1-11H3/b27-18+,28-20+,29-22+,30-24+
InChIKey
HNCIOUSIAIAAHK-CEOXUGQOSA-N
Compound name
1,2,3,4-tetramethoxy-5-methyl-6-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.41785 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.42513 245.7
[M+Na]+ 575.40707 246.7
[M-H]- 551.41057 230.8
[M+NH4]+ 570.45167 245.2
[M+K]+ 591.38101 240.6
[M+H-H2O]+ 535.41511 237.2
[M+HCOO]- 597.41605 244.0
[M+CH3COO]- 611.43170 261.8
[M+Na-2H]- 573.39252 231.2
[M]+ 552.41730 236.4
[M]- 552.41840 236.4
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.