CID 3001805

O,o'-bismyristoyl thiamine disulfide

Structural Information

Molecular Formula
C52H86N8O6S2
SMILES
CCCCCCCCCCCCCC(=O)OCC/C(=C(\N(C=O)CC1=CN=C(N=C1N)C)/C)/SS/C(=C(/N(C=O)CC2=CN=C(N=C2N)C)\C)/CCOC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C52H86N8O6S2/c1-7-9-11-13-15-17-19-21-23-25-27-29-49(63)65-33-31-47(41(3)59(39-61)37-45-35-55-43(5)57-51(45)53)67-68-48(42(4)60(40-62)38-46-36-56-44(6)58-52(46)54)32-34-66-50(64)30-28-26-24-22-20-18-16-14-12-10-8-2/h35-36,39-40H,7-34,37-38H2,1-6H3,(H2,53,55,57)(H2,54,56,58)/b47-41+,48-42+
InChIKey
QSUMOFFIFUIECG-CMYVUFFQSA-N
Compound name
[(E)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-tetradecanoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

982.61115 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.61843 317.8
[M+Na]+ 1005.6004 334.3
[M-H]- 981.60387 316.7
[M+NH4]+ 1000.6450 331.8
[M+K]+ 1021.5743 331.7
[M+H-H2O]+ 965.60841 321.8
[M+HCOO]- 1027.6094 310.5
[M+CH3COO]- 1041.6250 339.0
[M+Na-2H]- 1003.5858 301.8
[M]+ 982.61060 316.0
[M]- 982.61170 316.0
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.