PubChemLite - Conglobatin (C28H38N2O6)

Structural Information

Molecular Formula

SMILES

C[C@H]1/C=C(\C(=O)O[C@H]([C@H](C[C@H](/C=C(\C(=O)O[C@H]([C@H](C1)C)CC2=CN=CO2)/C)C)C)CC3=CN=CO3)/C

InChI

InChI=1S/C28H38N2O6/c1-17-7-19(3)25(11-23-13-29-15-33-23)35-28(32)22(6)10-18(2)8-20(4)26(12-24-14-30-16-34-24)36-27(31)21(5)9-17/h9-10,13-20,25-26H,7-8,11-12H2,1-6H3/b21-9-,22-10-/t17-,18-,19+,20+,25+,26+/m1/s1

InChIKey

LAJRJVDLKYGLOO-NLISZJEWSA-N

Compound name

(3Z,5R,7S,8S,11Z,13R,15S,16S)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-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]+	499.28026	216.1
[M+Na]+	521.26220	224.1
[M-H]-	497.26570	226.6
[M+NH4]+	516.30680	216.6
[M+K]+	537.23614	224.7
[M+H-H2O]+	481.27024	213.6
[M+HCOO]-	543.27118	229.1
[M+CH3COO]-	557.28683	236.5
[M+Na-2H]-	519.24765	208.1
[M]+	498.27243	220.2
[M]-	498.27353	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.28026

216.1

[M+Na]+

521.26220

224.1

[M-H]-

497.26570

226.6

[M+NH4]+

516.30680

216.6

[M+K]+

537.23614

224.7

[M+H-H2O]+

481.27024

213.6

[M+HCOO]-

543.27118

229.1

[M+CH3COO]-

557.28683

236.5

[M+Na-2H]-

519.24765

208.1

[M]+

498.27243

220.2

[M]-

498.27353

220.2

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

Conglobatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe