PubChemLite - Paspalinine (C27H31NO4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@]34C(=CC(=O)[C@H](O3)C(O4)(C)C)[C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=CC=CC=C7N6)C)O

InChI

InChI=1S/C27H31NO4/c1-23(2)22-19(29)14-20-26(30)10-9-15-13-17-16-7-5-6-8-18(16)28-21(17)25(15,4)24(26,3)11-12-27(20,31-22)32-23/h5-8,14-15,22,28,30H,9-13H2,1-4H3/t15-,22-,24+,25+,26+,27-/m0/s1

InChIKey

BPTIXFRJAOKMRK-SAMRHTEJSA-N

Compound name

(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one

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]+	434.23258	198.1
[M+Na]+	456.21452	209.7
[M-H]-	432.21802	204.0
[M+NH4]+	451.25912	223.1
[M+K]+	472.18846	202.4
[M+H-H2O]+	416.22256	189.6
[M+HCOO]-	478.22350	202.6
[M+CH3COO]-	492.23915	207.0
[M+Na-2H]-	454.19997	199.5
[M]+	433.22475	200.0
[M]-	433.22585	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.23258

198.1

[M+Na]+

456.21452

209.7

[M-H]-

432.21802

204.0

[M+NH4]+

451.25912

223.1

[M+K]+

472.18846

202.4

[M+H-H2O]+

416.22256

189.6

[M+HCOO]-

478.22350

202.6

[M+CH3COO]-

492.23915

207.0

[M+Na-2H]-

454.19997

199.5

[M]+

433.22475

200.0

[M]-

433.22585

200.0

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

Paspalinine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe