PubChemLite - 12-amino-7,8-dihydrocalanolide b (C22H29NO4)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C(CCC(O3)(C)C)C4=C2[C@H]([C@H]([C@@H](O4)C)C)N

InChI

InChI=1S/C22H29NO4/c1-6-7-13-10-15(24)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(23)11(2)12(3)25-19/h10-12,18H,6-9,23H2,1-5H3/t11-,12-,18-/m0/s1

InChIKey

TXGOMXPLDAJWBS-PZROIBLQSA-N

Compound name

(16S,17R,18S)-18-amino-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13)-tetraen-4-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]+	372.21694	193.7
[M+Na]+	394.19888	203.2
[M-H]-	370.20238	201.5
[M+NH4]+	389.24348	207.5
[M+K]+	410.17282	202.0
[M+H-H2O]+	354.20692	185.4
[M+HCOO]-	416.20786	205.1
[M+CH3COO]-	430.22351	203.9
[M+Na-2H]-	392.18433	196.8
[M]+	371.20911	197.2
[M]-	371.21021	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.21694

193.7

[M+Na]+

394.19888

203.2

[M-H]-

370.20238

201.5

[M+NH4]+

389.24348

207.5

[M+K]+

410.17282

202.0

[M+H-H2O]+

354.20692

185.4

[M+HCOO]-

416.20786

205.1

[M+CH3COO]-

430.22351

203.9

[M+Na-2H]-

392.18433

196.8

[M]+

371.20911

197.2

[M]-

371.21021

197.2

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

12-amino-7,8-dihydrocalanolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe