PubChemLite - Tmc-1 d (C30H40N2O7)

Structural Information

Molecular Formula

SMILES

CCCCC(C)CC(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/C30H40N2O7/c1-4-5-10-20(2)17-21(3)12-15-28(38)31-22-19-30(39,26(36)18-25(22)35)16-9-7-6-8-11-27(37)32-29-23(33)13-14-24(29)34/h6-9,11-12,15-16,19-21,26,33,36,39H,4-5,10,13-14,17-18H2,1-3H3,(H,31,38)(H,32,37)/b7-6+,11-8+,15-12+,16-9+/t20?,21?,26-,30+/m1/s1

InChIKey

VAHXVYDDBKCOFD-NGQXCVFISA-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]-4,6-dimethyldec-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]+	541.29085	231.0
[M+Na]+	563.27279	230.2
[M-H]-	539.27629	231.4
[M+NH4]+	558.31739	236.9
[M+K]+	579.24673	224.6
[M+H-H2O]+	523.28083	224.7
[M+HCOO]-	585.28177	242.6
[M+CH3COO]-	599.29742	249.0
[M+Na-2H]-	561.25824	220.8
[M]+	540.28302	229.1
[M]-	540.28412	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.29085

231.0

[M+Na]+

563.27279

230.2

[M-H]-

539.27629

231.4

[M+NH4]+

558.31739

236.9

[M+K]+

579.24673

224.6

[M+H-H2O]+

523.28083

224.7

[M+HCOO]-

585.28177

242.6

[M+CH3COO]-

599.29742

249.0

[M+Na-2H]-

561.25824

220.8

[M]+

540.28302

229.1

[M]-

540.28412

229.1

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

Tmc-1 d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe