PubChemLite - Paspalin p (C28H37NO4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2[C@@H](NC(=O)C23[C@@H](/C=C/CC(CC(/C=C/[C@H]3O)(C)O)C)C(C1=C)O)CC4=CC=CC=C4

InChI

InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-25,30-31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/b12-8+,14-13+/t17?,18-,21+,22+,23-,24+,25?,27?,28?/m1/s1

InChIKey

UKQNIEMKORIOQM-GRIAELCMSA-N

Compound name

(2R,3E,9E,11R,14S,15R,16S)-16-benzyl-2,5,12-trihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-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]+	452.27953	212.3
[M+Na]+	474.26147	217.6
[M-H]-	450.26497	212.2
[M+NH4]+	469.30607	222.4
[M+K]+	490.23541	210.8
[M+H-H2O]+	434.26951	208.7
[M+HCOO]-	496.27045	217.7
[M+CH3COO]-	510.28610	223.4
[M+Na-2H]-	472.24692	206.1
[M]+	451.27170	203.2
[M]-	451.27280	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.27953

212.3

[M+Na]+

474.26147

217.6

[M-H]-

450.26497

212.2

[M+NH4]+

469.30607

222.4

[M+K]+

490.23541

210.8

[M+H-H2O]+

434.26951

208.7

[M+HCOO]-

496.27045

217.7

[M+CH3COO]-

510.28610

223.4

[M+Na-2H]-

472.24692

206.1

[M]+

451.27170

203.2

[M]-

451.27280

203.2

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

Paspalin p

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe