PubChemLite - Tmc-1a (C28H36N2O7)

Structural Information

Molecular Formula

SMILES

CCCCC(C)/C=C(\C)/C(=O)NC1=C[C@]([C@@H](CC1=O)O)(/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O

InChI

InChI=1S/C28H36N2O7/c1-4-5-10-18(2)15-19(3)27(36)29-20-17-28(37,24(34)16-23(20)33)14-9-7-6-8-11-25(35)30-26-21(31)12-13-22(26)32/h6-9,11,14-15,17-18,24,31,34,37H,4-5,10,12-13,16H2,1-3H3,(H,29,36)(H,30,35)/b7-6+,11-8+,14-9+,19-15+/t18?,24-,28+/m1/s1

InChIKey

CCZRQXWCDVXNHR-GFLRHUPZSA-N

Compound name

(E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-2,4-dimethyloct-2-enamide

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]+	513.25954	222.9
[M+Na]+	535.24148	223.0
[M-H]-	511.24498	223.6
[M+NH4]+	530.28608	229.9
[M+K]+	551.21542	217.7
[M+H-H2O]+	495.24952	216.9
[M+HCOO]-	557.25046	235.1
[M+CH3COO]-	571.26611	243.3
[M+Na-2H]-	533.22693	213.5
[M]+	512.25171	220.3
[M]-	512.25281	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.25954

222.9

[M+Na]+

535.24148

223.0

[M-H]-

511.24498

223.6

[M+NH4]+

530.28608

229.9

[M+K]+

551.21542

217.7

[M+H-H2O]+

495.24952

216.9

[M+HCOO]-

557.25046

235.1

[M+CH3COO]-

571.26611

243.3

[M+Na-2H]-

533.22693

213.5

[M]+

512.25171

220.3

[M]-

512.25281

220.3

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

Tmc-1a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe