CID 12044298

(4r,6e,8e,10r,11r,12e)-13-bromo-10,11-dichloro-7,11-dimethyl-3-methylene-4-hydroxytrideca-6,8,12-trienoic acid

Structural Information

Molecular Formula
C16H21BrCl2O3
SMILES
C/C(=C\C[C@H](C(=C)CC(=O)O)O)/C=C/[C@H]([C@@](C)(/C=C/Br)Cl)Cl
InChI
InChI=1S/C16H21BrCl2O3/c1-11(4-6-13(20)12(2)10-15(21)22)5-7-14(18)16(3,19)8-9-17/h4-5,7-9,13-14,20H,2,6,10H2,1,3H3,(H,21,22)/b7-5+,9-8+,11-4+/t13-,14-,16-/m1/s1
InChIKey
DATQSAPMCPQONA-HYJHZUOBSA-N
Compound name
(4R,6E,8E,10R,11R,12E)-13-bromo-10,11-dichloro-4-hydroxy-7,11-dimethyl-3-methylidenetrideca-6,8,12-trienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.0051 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.01238 183.3
[M+Na]+ 432.99432 191.7
[M-H]- 408.99782 182.7
[M+NH4]+ 428.03892 198.0
[M+K]+ 448.96826 174.6
[M+H-H2O]+ 393.00236 185.5
[M+HCOO]- 455.00330 185.7
[M+CH3COO]- 469.01895 212.3
[M+Na-2H]- 430.97977 180.1
[M]+ 410.00455 202.4
[M]- 410.00565 202.4
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.