CID 102107459

Caldorazole

Structural Information

Molecular Formula
C38H51N3O3S2
SMILES
C/C(=C\C1=CSC(=N1)CCCC(=O)CCC2=CSC(=N2)CC/C=C/CC/C=C/C=C/CNC(=O)C(=C)OC)/CC/C=C/CCC=C
InChI
InChI=1S/C38H51N3O3S2/c1-5-6-7-8-14-17-21-31(2)28-34-30-46-37(41-34)24-20-22-35(42)26-25-33-29-45-36(40-33)23-18-15-12-10-9-11-13-16-19-27-39-38(43)32(3)44-4/h5,8,11-16,19,28-30H,1,3,6-7,9-10,17-18,20-27H2,2,4H3,(H,39,43)/b13-11+,14-8+,15-12+,19-16+,31-28+
InChIKey
OYFUBVBYQFMRRL-DOFRIWDKSA-N
Compound name
2-methoxy-N-[(2E,4E,8E)-11-[4-[6-[4-[(1E,5E)-2-methyldeca-1,5,9-trienyl]-1,3-thiazol-2-yl]-3-oxohexyl]-1,3-thiazol-2-yl]undeca-2,4,8-trienyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.33716 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.34444 271.5
[M+Na]+ 684.32638 270.9
[M-H]- 660.32988 272.6
[M+NH4]+ 679.37098 273.1
[M+K]+ 700.30032 259.0
[M+H-H2O]+ 644.33442 261.5
[M+HCOO]- 706.33536 277.2
[M+CH3COO]- 720.35101 268.2
[M+Na-2H]- 682.31183 256.7
[M]+ 661.33661 281.0
[M]- 661.33771 281.0
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.