PubChemLite - Cddo-tfea (C33H43F3N2O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	573.32988	230.2
[M+Na]+	595.31182	242.7
[M-H]-	571.31532	230.7
[M+NH4]+	590.35642	247.9
[M+K]+	611.28576	228.1
[M+H-H2O]+	555.31986	215.3
[M+HCOO]-	617.32080	227.7
[M+CH3COO]-	631.33645	264.5
[M+Na-2H]-	593.29727	230.9
[M]+	572.32205	220.0
[M]-	572.32315	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.32988

230.2

[M+Na]+

595.31182

242.7

[M-H]-

571.31532

230.7

[M+NH4]+

590.35642

247.9

[M+K]+

611.28576

228.1

[M+H-H2O]+

555.31986

215.3

[M+HCOO]-

617.32080

227.7

[M+CH3COO]-

631.33645

264.5

[M+Na-2H]-

593.29727

230.9

[M]+

572.32205

220.0

[M]-

572.32315

220.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cddo-tfea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe