Paspalitrem b (C32H39NO5)

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=C(N6)C=CC(=C7)/C=C/C(C)(C)O)C)O

InChI

InChI=1S/C32H39NO5/c1-27(2,35)11-9-18-7-8-22-20(15-18)21-16-19-10-12-31(36)24-17-23(34)26-28(3,4)38-32(24,37-26)14-13-29(31,5)30(19,6)25(21)33-22/h7-9,11,15,17,19,26,33,35-36H,10,12-14,16H2,1-6H3/b11-9+/t19-,26-,29+,30+,31+,32-/m0/s1

InChIKey

BZJWARDOYGJZHQ-GTJSZCKLSA-N

Compound name

(1S,4R,5S,16S,19S,23R)-19-hydroxy-11-[(E)-3-hydroxy-3-methylbut-1-enyl]-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(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]+	518.29012	222.3
[M+Na]+	540.27206	232.0
[M-H]-	516.27556	226.1
[M+NH4]+	535.31666	243.3
[M+K]+	556.24600	224.9
[M+H-H2O]+	500.28010	215.7
[M+HCOO]-	562.28104	222.0
[M+CH3COO]-	576.29669	228.6
[M+Na-2H]-	538.25751	223.4
[M]+	517.28229	224.8
[M]-	517.28339	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.29012

222.3

[M+Na]+

540.27206

232.0

[M-H]-

516.27556

226.1

[M+NH4]+

535.31666

243.3

[M+K]+

556.24600

224.9

[M+H-H2O]+

500.28010

215.7

[M+HCOO]-

562.28104

222.0

[M+CH3COO]-

576.29669

228.6

[M+Na-2H]-

538.25751

223.4

[M]+

517.28229

224.8

[M]-

517.28339

224.8

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

Paspalitrem b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe