CID 11007064

N-retinylidene-n-retinylethanolamine

Structural Information

Molecular Formula
C42H58NO
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C2=CC(=[N+](C=C2)CCO)/C=C(\C)/C=C/C=C(\C)/C=C/C3=C(CCCC3(C)C)C)/C
InChI
InChI=1S/C42H58NO/c1-32(20-22-39-35(4)17-12-25-41(39,6)7)14-10-16-34(3)30-38-31-37(24-27-43(38)28-29-44)19-11-15-33(2)21-23-40-36(5)18-13-26-42(40,8)9/h10-11,14-16,19-24,27,30-31,44H,12-13,17-18,25-26,28-29H2,1-9H3/q+1/b16-10+,19-11+,22-20+,23-21+,32-14+,33-15+,34-30+
InChIKey
WPWFMRDPTDEJJA-FAXVYDRBSA-N
Compound name
2-[2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

202
References

856
Patents

592.45184 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.45912 257.8
[M+Na]+ 615.44106 269.4
[M+NH4]+ 610.48566 264.5
[M+K]+ 631.41500 255.4
[M-H]- 591.44456 262.6
[M+Na-2H]- 613.42651 262.6
[M]+ 592.45129 261.2
[M]- 592.45239 261.2
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