CID 11007025

Tetrahydrobisanhydrobacterioruberin

Structural Information

Molecular Formula
C50H76O2
SMILES
CC(=CC[C@H](C(O)(C)C)CC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CC[C@@H](C(O)(C)C)CC=C(C)C)\C)\C)\C)/C)/C)/C)C
InChI
InChI=1S/C50H76O2/c1-39(2)31-35-47(49(11,12)51)37-33-45(9)29-19-27-43(7)25-17-23-41(5)21-15-16-22-42(6)24-18-26-44(8)28-20-30-46(10)34-38-48(50(13,14)52)36-32-40(3)4/h15-32,47-48,51-52H,33-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,41-21+,42-22+,43-25+,44-26+,45-29+,46-30+/t47-,48-/m0/s1
InChIKey
YDHWOAQKEXVUAU-DRYHAIIPSA-N
Compound name
(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-2,6,10,14,19,23,27,31-octamethyl-3,30-bis(3-methylbut-2-enyl)dotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

708.58453 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.59181 252.0
[M+Na]+ 731.57375 264.4
[M-H]- 707.57725 255.3
[M+NH4]+ 726.61835 267.2
[M+K]+ 747.54769 273.6
[M+H-H2O]+ 691.58179 250.7
[M+HCOO]- 753.58273 242.1
[M+CH3COO]- 767.59838 282.3
[M+Na-2H]- 729.55920 243.1
[M]+ 708.58398 252.5
[M]- 708.58508 252.5
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.