CID 171121278

Trisanhydrobacterioruberin

Structural Information

Molecular Formula
C50H70O
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=C/C(=C(C)C)CC=C(C)C)/C)/C)/C)C(C)(C)O)C
InChI
InChI=1S/C50H70O/c1-39(2)31-35-48(41(5)6)36-33-46(11)29-19-27-44(9)25-17-23-42(7)21-15-16-22-43(8)24-18-26-45(10)28-20-30-47(12)34-38-49(50(13,14)51)37-32-40(3)4/h15-34,36,38,49,51H,35,37H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,36-33+,38-34+,42-21+,43-22+,44-25+,45-26+,46-29+,47-30+
InChIKey
ITKQGMYWKIZFRV-IHSOVVFFSA-N
Compound name
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-enyl)-30-propan-2-ylidenetetratriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28,32-tetradecaen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.54266 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.54994 251.8
[M+Na]+ 709.53188 268.2
[M-H]- 685.53538 256.2
[M+NH4]+ 704.57648 269.7
[M+K]+ 725.50582 275.1
[M+H-H2O]+ 669.53992 253.8
[M+HCOO]- 731.54086 242.8
[M+CH3COO]- 745.55651 279.5
[M+Na-2H]- 707.51733 245.3
[M]+ 686.54211 251.0
[M]- 686.54321 251.0
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.