PubChemLite - 12-azidocalanolide b (C22H25N3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H25N3O4/c1-6-7-13-10-15(26)28-21-16(13)20-14(8-9-22(4,5)29-20)19-17(21)18(24-25-23)11(2)12(3)27-19/h8-12,18H,6-7H2,1-5H3/t11-,12-,18-/m0/s1

InChIKey

ZMTGNGKSHYMMGE-PZROIBLQSA-N

Compound name

(16S,17R,18S)-18-azido-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),11-pentaen-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]+	396.19178	198.3
[M+Na]+	418.17372	207.0
[M-H]-	394.17722	208.8
[M+NH4]+	413.21832	211.1
[M+K]+	434.14766	201.4
[M+H-H2O]+	378.18176	192.7
[M+HCOO]-	440.18270	217.0
[M+CH3COO]-	454.19835	232.4
[M+Na-2H]-	416.15917	207.1
[M]+	395.18395	202.2
[M]-	395.18505	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.19178

198.3

[M+Na]+

418.17372

207.0

[M-H]-

394.17722

208.8

[M+NH4]+

413.21832

211.1

[M+K]+

434.14766

201.4

[M+H-H2O]+

378.18176

192.7

[M+HCOO]-

440.18270

217.0

[M+CH3COO]-

454.19835

232.4

[M+Na-2H]-

416.15917

207.1

[M]+

395.18395

202.2

[M]-

395.18505

202.2

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

12-azidocalanolide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe