PubChemLite - Cddo-im (C34H43N3O3)

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)N6C=CN=C6

InChI

InChI=1S/C34H43N3O3/c1-29(2)10-12-34(28(40)37-15-14-36-20-37)13-11-33(7)26(22(34)18-29)23(38)16-25-31(5)17-21(19-35)27(39)30(3,4)24(31)8-9-32(25,33)6/h14-17,20,22,24,26H,8-13,18H2,1-7H3/t22-,24-,26-,31-,32+,33+,34-/m0/s1

InChIKey

ITFBYYCNYVFPKD-FMIDTUQUSA-N

Compound name

(4aR,6aR,6aS,6bR,8aS,12aS,14bS)-8a-(imidazole-1-carbonyl)-4,4,6a,6b,11,11,14b-heptamethyl-3,13-dioxo-4a,5,6,6a,7,8,9,10,12,12a-decahydropicene-2-carbonitrile

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]+	542.33772	218.8
[M+Na]+	564.31966	227.5
[M+NH4]+	559.36426	229.0
[M+K]+	580.29360	210.1
[M-H]-	540.32316	214.5
[M+Na-2H]-	562.30511	222.1
[M]+	541.32989	218.9
[M]-	541.33099	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.33772

218.8

[M+Na]+

564.31966

227.5

[M+NH4]+

559.36426

229.0

[M+K]+

580.29360

210.1

[M-H]-

540.32316

214.5

[M+Na-2H]-

562.30511

222.1

[M]+

541.32989

218.9

[M]-

541.33099

218.9

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

Cddo-im

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe