CID 23724687

(2e,4e,6e,8e,10e,12e,14e)-7,11,15,19-tetramethyl-2-[(1e,3e,5e,7e)-4,8,12-trimethyl-12-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenal

Structural Information

Molecular Formula
C46H66O7
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=C(/C)\CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=O)/C)/C)/C)C
InChI
InChI=1S/C46H66O7/c1-34(2)18-12-20-36(4)22-14-24-37(5)23-13-21-35(3)19-10-11-29-40(32-47)30-16-27-38(6)25-15-26-39(7)28-17-31-46(8,9)53-45-44(51)43(50)42(49)41(33-48)52-45/h10-11,13-16,18-19,21-27,29-30,32,41-45,48-51H,12,17,20,28,31,33H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,35-19+,36-22+,37-23+,38-27+,39-26+,40-29+/t41-,42-,43+,44-,45+/m1/s1
InChIKey
KMCAYUSNEOYNIP-GFHGTIOLSA-N
Compound name
(2E,4E,6E,8E,10E,12E,14E)-7,11,15,19-tetramethyl-2-[(1E,3E,5E,7E)-4,8,12-trimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,3,5,7-tetraenyl]icosa-2,4,6,8,10,12,14,18-octaenal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.48083 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.48811 254.1
[M+Na]+ 753.47005 264.0
[M-H]- 729.47355 258.2
[M+NH4]+ 748.51465 264.0
[M+K]+ 769.44399 267.0
[M+H-H2O]+ 713.47809 254.4
[M+HCOO]- 775.47903 258.5
[M+CH3COO]- 789.49468 280.9
[M+Na-2H]- 751.45550 241.7
[M]+ 730.48028 251.8
[M]- 730.48138 251.8
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.