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
2
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]+ 621.502976 242.7
[M+Na]+ 643.484918 257.8
[M-H]- 619.488424 244.3
[M+NH4]+ 638.529523 256.8
[M+K]+ 659.458858 262.5
[M+H-H2O]+ 603.492960 243.8
[M+HCOO]- 665.493901 238.4
[M+CH3COO]- 679.509551 267.4
[M+Na-2H]- 641.470366 235.5
[M]+ 620.49515142 241.8
[M]- 620.49624858 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.