CID 20605358

402828-41-5

Structural Information

Molecular Formula
C30H56Br2O4S2
SMILES
CC(C)(C(=O)OCCCCCCCCCCCSSCCCCCCCCCCCOC(=O)C(C)(C)Br)Br
InChI
InChI=1S/C30H56Br2O4S2/c1-29(2,31)27(33)35-23-19-15-11-7-5-9-13-17-21-25-37-38-26-22-18-14-10-6-8-12-16-20-24-36-28(34)30(3,4)32/h5-26H2,1-4H3
InChIKey
IEGYEGYUHSQEAZ-UHFFFAOYSA-N
Compound name
11-[11-(2-bromo-2-methylpropanoyl)oxyundecyldisulfanyl]undecyl 2-bromo-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

702.19867 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.20595 301.7
[M+Na]+ 725.18789 303.0
[M-H]- 701.19139 289.5
[M+NH4]+ 720.23249 304.2
[M+K]+ 741.16183 306.7
[M+H-H2O]+ 685.19593 298.7
[M+HCOO]- 747.19687 305.9
[M+CH3COO]- 761.21252 259.3
[M+Na-2H]- 723.17334 287.3
[M]+ 702.19812 303.8
[M]- 702.19922 303.8
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

patents stripe