CID 10919208

Isopentenyldehydrorhodopin

Structural Information

Molecular Formula
C45H64O
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(\C)/C=C/[C@H](CC=C(C)C)C(C)(C)O)/C)/C)/C)C
InChI
InChI=1S/C45H64O/c1-36(2)20-15-23-40(7)26-18-29-41(8)27-16-24-38(5)21-13-14-22-39(6)25-17-28-42(9)30-19-31-43(10)33-35-44(45(11,12)46)34-32-37(3)4/h13-14,16-22,24-33,35,44,46H,15,23,34H2,1-12H3/b14-13+,24-16+,25-17+,29-18+,30-19+,35-33+,38-21+,39-22+,40-26+,41-27+,42-28+,43-31+/t44-/m0/s1
InChIKey
KMABSCJZIWNFFA-MBGUUZMHSA-N
Compound name
(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyl-3-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

620.4957 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.50298 242.7
[M+Na]+ 643.48492 257.8
[M-H]- 619.48842 244.3
[M+NH4]+ 638.52952 256.8
[M+K]+ 659.45886 262.5
[M+H-H2O]+ 603.49296 243.8
[M+HCOO]- 665.49390 238.4
[M+CH3COO]- 679.50955 267.4
[M+Na-2H]- 641.47037 235.5
[M]+ 620.49515 241.8
[M]- 620.49625 241.8
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

No patent data available for this compound.