CID 162933772

(3r,4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e,26e,30r)-3-(5,5-dimethyldioxolan-3-yl)-2,6,10,14,19,23,27,31-octamethyl-30-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26-dodecaene-2,31-diol

Structural Information

Molecular Formula
C50H74O4
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](C1CC(OO1)(C)C)C(C)(C)O)/C)/C)/C)C(C)(C)O)C
InChI
InChI=1S/C50H74O4/c1-38(2)31-34-45(49(11,12)51)35-32-43(7)29-19-27-41(5)25-17-23-39(3)21-15-16-22-40(4)24-18-26-42(6)28-20-30-44(8)33-36-46(50(13,14)52)47-37-48(9,10)54-53-47/h15-31,33,36,45-47,51-52H,32,34-35,37H2,1-14H3/b16-15+,23-17+,24-18+,27-19+,28-20+,36-33+,39-21+,40-22+,41-25+,42-26+,43-29+,44-30+/t45-,46+,47?/m0/s1
InChIKey
LTZKXZZQHUUMDI-UCKCZTKQSA-N
Compound name
(3R,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,30R)-3-(5,5-dimethyldioxolan-3-yl)-2,6,10,14,19,23,27,31-octamethyl-30-(3-methylbut-2-enyl)dotriaconta-4,6,8,10,12,14,16,18,20,22,24,26-dodecaene-2,31-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

738.5587 Da
Monoisotopic Mass

15.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.56598 253.4
[M+Na]+ 761.54792 270.9
[M-H]- 737.55142 261.4
[M+NH4]+ 756.59252 271.7
[M+K]+ 777.52186 276.2
[M+H-H2O]+ 721.55596 257.7
[M+HCOO]- 783.55690 257.4
[M+CH3COO]- 797.57255 284.6
[M+Na-2H]- 759.53337 245.2
[M]+ 738.55815 257.0
[M]- 738.55925 257.0
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.