PubChemLite - Paspalitrem a (C32H39NO4)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=CC2=C(C=C1)NC3=C2C[C@H]4[C@]3([C@]5(CC[C@]67C(=CC(=O)[C@H](O6)C(O7)(C)C)[C@@]5(CC4)O)C)C)C

InChI

InChI=1S/C32H39NO4/c1-18(2)7-8-19-9-10-23-21(15-19)22-16-20-11-12-31(35)25-17-24(34)27-28(3,4)37-32(25,36-27)14-13-29(31,5)30(20,6)26(22)33-23/h7,9-10,15,17,20,27,33,35H,8,11-14,16H2,1-6H3/t20-,27-,29+,30+,31+,32-/m0/s1

InChIKey

WCISYVSWAOUFIY-TZHHUJIHSA-N

Compound name

(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-11-(3-methylbut-2-enyl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-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]+	502.29518	218.0
[M+Na]+	524.27712	227.8
[M-H]-	500.28062	222.9
[M+NH4]+	519.32172	240.2
[M+K]+	540.25106	220.0
[M+H-H2O]+	484.28516	209.8
[M+HCOO]-	546.28610	219.6
[M+CH3COO]-	560.30175	224.8
[M+Na-2H]-	522.26257	215.6
[M]+	501.28735	220.0
[M]-	501.28845	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.29518

218.0

[M+Na]+

524.27712

227.8

[M-H]-

500.28062

222.9

[M+NH4]+

519.32172

240.2

[M+K]+

540.25106

220.0

[M+H-H2O]+

484.28516

209.8

[M+HCOO]-

546.28610

219.6

[M+CH3COO]-

560.30175

224.8

[M+Na-2H]-

522.26257

215.6

[M]+

501.28735

220.0

[M]-

501.28845

220.0

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

Paspalitrem a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe