PubChemLite - Aspochalasin l (C25H39NO6)

Structural Information

Molecular Formula

SMILES

C/C/1=C\[C@H]2[C@H](C(=C([C@@H]3[C@@]2(C(=O)CC(C(C(CC1)O)O)OC)C(=O)N[C@H]3CC(C)C)C)C)O

InChI

InChI=1S/C25H39NO6/c1-12(2)9-17-21-14(4)15(5)22(29)16-10-13(3)7-8-18(27)23(30)19(32-6)11-20(28)25(16,21)24(31)26-17/h10,12,16-19,21-23,27,29-30H,7-9,11H2,1-6H3,(H,26,31)/b13-10+/t16-,17-,18?,19?,21-,22-,23?,25+/m0/s1

InChIKey

SEJALNVFDONJGO-GXVMMTHKSA-N

Compound name

(1R,9E,11R,12R,15R,16S)-5,6,12-trihydroxy-4-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,13-diene-2,18-dione

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]+	450.28502	208.7
[M+Na]+	472.26696	213.9
[M-H]-	448.27046	205.8
[M+NH4]+	467.31156	217.7
[M+K]+	488.24090	210.0
[M+H-H2O]+	432.27500	207.7
[M+HCOO]-	494.27594	213.0
[M+CH3COO]-	508.29159	227.3
[M+Na-2H]-	470.25241	199.6
[M]+	449.27719	204.0
[M]-	449.27829	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.28502

208.7

[M+Na]+

472.26696

213.9

[M-H]-

448.27046

205.8

[M+NH4]+

467.31156

217.7

[M+K]+

488.24090

210.0

[M+H-H2O]+

432.27500

207.7

[M+HCOO]-

494.27594

213.0

[M+CH3COO]-

508.29159

227.3

[M+Na-2H]-

470.25241

199.6

[M]+

449.27719

204.0

[M]-

449.27829

204.0

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

Aspochalasin l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe