CID 167312533

Lysostaphin

Structural Information

Molecular Formula
C74H112Cl2N6O11
SMILES
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CC(C)CCCC(C)CC(=O)OC1=C(C=C(C=C1Cl)COC(=O)N2C=CC3=C2N=CN=C3N(C)C4CN(CCC4C)C(=O)CC#N)Cl
InChI
InChI=1S/C74H112Cl2N6O11/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-67(84)89-54-61(55-90-68(85)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)92-69(86)48-57(3)38-37-39-58(4)49-70(87)93-71-63(75)50-60(51-64(71)76)53-91-74(88)82-47-44-62-72(78-56-79-73(62)82)80(6)65-52-81(46-43-59(65)5)66(83)42-45-77/h21-24,44,47,50-51,56-59,61,65H,7-20,25-43,46,48-49,52-55H2,1-6H3
InChIKey
JITWMWVPQUZNBO-UHFFFAOYSA-N
Compound name
1-O-[2,6-dichloro-4-[[4-[[1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]oxymethyl]phenyl] 9-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 3,7-dimethylnonanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

480
References

0
Patents

1330.7766 Da
Monoisotopic Mass

22.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1331.7839 382.7
[M+Na]+ 1353.7658 401.0
[M-H]- 1329.7693 388.9
[M+NH4]+ 1348.8104 408.5
[M+K]+ 1369.7398 401.4
[M+H-H2O]+ 1313.7739 392.1
[M+HCOO]- 1375.7748 382.0
[M+CH3COO]- 1389.7905 365.5
[M+Na-2H]- 1351.7513 351.1
[M]+ 1330.7761 395.6
[M]- 1330.7771 395.6
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.