CID 70903663

2,6-bis(1,1-dimethylethyl)-4-methylcyclohexyl 5-[[[bis(2-ethoxy-2-oxoethyl)amino]carbonyl]oxy]-6-cyano-2-[4-(1,1-dimethylethyl)phenyl]-3h-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

Structural Information

Molecular Formula
C41H57N5O8
SMILES
CCOC(=O)CN(CC(=O)OCC)C(=O)OC1=C(C(=C2N1NC(=N2)C3=CC=C(C=C3)C(C)(C)C)C(=O)OC4C(CC(CC4C(C)(C)C)C)C(C)(C)C)C#N
InChI
InChI=1S/C41H57N5O8/c1-13-51-30(47)22-45(23-31(48)52-14-2)38(50)54-36-27(21-42)32(35-43-34(44-46(35)36)25-15-17-26(18-16-25)39(4,5)6)37(49)53-33-28(40(7,8)9)19-24(3)20-29(33)41(10,11)12/h15-18,24,28-29,33H,13-14,19-20,22-23H2,1-12H3,(H,43,44)
InChIKey
BSFARPZVGXSFEA-UHFFFAOYSA-N
Compound name
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-ethoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

747.4207 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.42798 278.9
[M+Na]+ 770.40992 279.1
[M-H]- 746.41342 282.5
[M+NH4]+ 765.45452 275.2
[M+K]+ 786.38386 278.2
[M+H-H2O]+ 730.41796 264.4
[M+HCOO]- 792.41890 280.4
[M+CH3COO]- 806.43455 291.6
[M+Na-2H]- 768.39537 270.0
[M]+ 747.42015 281.6
[M]- 747.42125 281.6
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

patents stripe