PubChemLite - Pf 1018 (C28H35NO3)

Structural Information

Molecular Formula

SMILES

C[C@H]1/C(=C\[C@@]2(C=C([C@H]3[C@]1(C=C([C@@H]3[C@H]2/C=C/C(=C\4/C(=O)C5CCCN5C4=O)/O)C)C)C)C)/C

InChI

InChI=1S/C28H35NO3/c1-15-12-27(5)13-17(3)24-22(16(2)14-28(24,6)18(15)4)19(27)9-10-21(30)23-25(31)20-8-7-11-29(20)26(23)32/h9-10,12-14,18-20,22,24,30H,7-8,11H2,1-6H3/b10-9+,15-12-,23-21+/t18-,19+,20?,22+,24+,27+,28-/m0/s1

InChIKey

WDPIULZTNJKEMP-GNSLTYSXSA-N

Compound name

(2E)-2-[(E)-3-[(1R,4S,5S,6Z,8R,11S,12R)-2,4,5,6,8,10-hexamethyl-12-tricyclo[6.3.1.04,11]dodeca-2,6,9-trienyl]-1-hydroxyprop-2-enylidene]-5,6,7,8-tetrahydropyrrolizine-1,3-dione

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]+	434.26898	156.4
[M+Na]+	456.25092	157.1
[M-H]-	432.25442	156.3
[M+NH4]+	451.29552	157.0
[M+K]+	472.22486	156.7
[M+H-H2O]+	416.25896	154.7
[M+HCOO]-	478.25990	155.6
[M+CH3COO]-	492.27555	154.8
[M+Na-2H]-	454.23637	152.3
[M]+	433.26115	155.8
[M]-	433.26225	155.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.26898

156.4

[M+Na]+

456.25092

157.1

[M-H]-

432.25442

156.3

[M+NH4]+

451.29552

157.0

[M+K]+

472.22486

156.7

[M+H-H2O]+

416.25896

154.7

[M+HCOO]-

478.25990

155.6

[M+CH3COO]-

492.27555

154.8

[M+Na-2H]-

454.23637

152.3

[M]+

433.26115

155.8

[M]-

433.26225

155.8

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

Pf 1018

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe