CID 17756663

Cddo-tfea

Structural Information

Molecular Formula
C33H43F3N2O3
SMILES
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)NCC(F)(F)F
InChI
InChI=1S/C33H43F3N2O3/c1-27(2)10-12-32(26(41)38-18-33(34,35)36)13-11-31(7)24(20(32)16-27)21(39)14-23-29(5)15-19(17-37)25(40)28(3,4)22(29)8-9-30(23,31)6/h14-15,20,22,24H,8-13,16,18H2,1-7H3,(H,38,41)/t20-,22-,24-,29-,30+,31+,32-/m0/s1
InChIKey
UBRASLQCAYTTEB-KPOXMGGZSA-N
Compound name
(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-N-(2,2,2-trifluoroethyl)-1,3,4,5,6,7,8,8a,14a,14b-decahydropicene-4a-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

3
Patents

572.3226 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.329876 230.2
[M+Na]+ 595.311818 242.7
[M-H]- 571.315324 230.7
[M+NH4]+ 590.356423 247.9
[M+K]+ 611.285758 228.1
[M+H-H2O]+ 555.319860 215.3
[M+HCOO]- 617.320801 227.7
[M+CH3COO]- 631.336451 264.5
[M+Na-2H]- 593.297266 230.9
[M]+ 572.32205142 220.0
[M]- 572.32314858 220.0
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.