PubChemLite - Aflatrem (C32H39NO4)

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(C=CC=C7N6)C(C)(C)C=C)C)O

InChI

InChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1

InChIKey

YVDJBQQJIDPRKP-SLUQHKSNSA-N

Compound name

(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-12-(2-methylbut-3-en-2-yl)-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]+	502.29518	218.8
[M+Na]+	524.27712	229.1
[M-H]-	500.28062	223.8
[M+NH4]+	519.32172	241.1
[M+K]+	540.25106	221.6
[M+H-H2O]+	484.28516	211.3
[M+HCOO]-	546.28610	219.8
[M+CH3COO]-	560.30175	225.8
[M+Na-2H]-	522.26257	219.3
[M]+	501.28735	221.3
[M]-	501.28845	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.29518

218.8

[M+Na]+

524.27712

229.1

[M-H]-

500.28062

223.8

[M+NH4]+

519.32172

241.1

[M+K]+

540.25106

221.6

[M+H-H2O]+

484.28516

211.3

[M+HCOO]-

546.28610

219.8

[M+CH3COO]-

560.30175

225.8

[M+Na-2H]-

522.26257

219.3

[M]+

501.28735

221.3

[M]-

501.28845

221.3

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

Aflatrem

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe