PubChemLite - Paspalicine (C27H31NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H31NO3/c1-24(2)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,30-23)31-24/h5-8,14-15,18,23,28H,9-13H2,1-4H3/t15-,18-,23-,25-,26+,27-/m0/s1

InChIKey

HSFKQYJRJBEWKH-XTHGXZEWSA-N

Compound name

(1S,4S,5S,16S,19R,23R)-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]+	418.23768	196.2
[M+Na]+	440.21962	207.0
[M-H]-	416.22312	203.0
[M+NH4]+	435.26422	220.6
[M+K]+	456.19356	199.6
[M+H-H2O]+	400.22766	187.5
[M+HCOO]-	462.22860	202.1
[M+CH3COO]-	476.24425	205.3
[M+Na-2H]-	438.20507	195.9
[M]+	417.22985	197.3
[M]-	417.23095	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.23768

196.2

[M+Na]+

440.21962

207.0

[M-H]-

416.22312

203.0

[M+NH4]+

435.26422

220.6

[M+K]+

456.19356

199.6

[M+H-H2O]+

400.22766

187.5

[M+HCOO]-

462.22860

202.1

[M+CH3COO]-

476.24425

205.3

[M+Na-2H]-

438.20507

195.9

[M]+

417.22985

197.3

[M]-

417.23095

197.3

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

Paspalicine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe