PubChemLite - Cddo-ea (C33H46N2O3)

Structural Information

Molecular Formula

SMILES

CCNC(=O)[C@@]12CC[C@@]3([C@@H]([C@@H]1CC(CC2)(C)C)C(=O)C=C4[C@]3(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)C

InChI

InChI=1S/C33H46N2O3/c1-9-35-27(38)33-14-12-28(2,3)18-21(33)25-22(36)16-24-30(6)17-20(19-34)26(37)29(4,5)23(30)10-11-31(24,7)32(25,8)13-15-33/h16-17,21,23,25H,9-15,18H2,1-8H3,(H,35,38)/t21-,23-,25-,30-,31+,32+,33-/m0/s1

InChIKey

RZRQJICXYQPEQJ-YKEYHJQHSA-N

Compound name

(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-N-ethyl-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-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]+	519.35808	219.1
[M+Na]+	541.34002	231.4
[M-H]-	517.34352	223.2
[M+NH4]+	536.38462	238.8
[M+K]+	557.31396	216.5
[M+H-H2O]+	501.34806	205.5
[M+HCOO]-	563.34900	220.6
[M+CH3COO]-	577.36465	258.3
[M+Na-2H]-	539.32547	220.0
[M]+	518.35025	212.0
[M]-	518.35135	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.35808

219.1

[M+Na]+

541.34002

231.4

[M-H]-

517.34352

223.2

[M+NH4]+

536.38462

238.8

[M+K]+

557.31396

216.5

[M+H-H2O]+

501.34806

205.5

[M+HCOO]-

563.34900

220.6

[M+CH3COO]-

577.36465

258.3

[M+Na-2H]-

539.32547

220.0

[M]+

518.35025

212.0

[M]-

518.35135

212.0

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

Cddo-ea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe