CID 162921051

(3r,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,28e,30s)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-enyl)tetratriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaene-2,33-diol

Structural Information

Molecular Formula
C50H76O3
SMILES
CC(=CC[C@@H](CC/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](CCC(C)(C)O)C(C)(C)O)/C)/C)/C)C(C)(C)O)C
InChI
InChI=1S/C50H76O3/c1-39(2)31-34-46(49(11,12)52)35-32-44(7)29-19-27-42(5)25-17-23-40(3)21-15-16-22-41(4)24-18-26-43(6)28-20-30-45(8)33-36-47(50(13,14)53)37-38-48(9,10)51/h15-31,33,36,46-47,51-53H,32,34-35,37-38H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,36-33+,40-21+,41-22+,42-25+,43-26+,44-29+,45-30+/t46-,47+/m0/s1
InChIKey
VWIPPKPLSGQGGH-JDBNOUNMSA-N
Compound name
(3R,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E,30S)-30-(2-hydroxypropan-2-yl)-2,6,10,14,19,23,27,33-octamethyl-3-(3-methylbut-2-enyl)tetratriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaene-2,33-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.57947 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.58675 248.4
[M+Na]+ 747.56869 258.5
[M-H]- 723.57219 252.9
[M+NH4]+ 742.61329 261.9
[M+K]+ 763.54263 268.6
[M+H-H2O]+ 707.57673 243.9
[M+HCOO]- 769.57767 240.0
[M+CH3COO]- 783.59332 281.3
[M+Na-2H]- 745.55414 238.5
[M]+ 724.57892 249.6
[M]- 724.58002 249.6
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.