PubChemLite - Tomaymycin (C16H20N2O4)

Structural Information

Molecular Formula

SMILES

C/C=C/1\C[C@H]2[C@H](NC3=CC(=C(C=C3C(=O)N2C1)OC)O)OC

InChI

InChI=1S/C16H20N2O4/c1-4-9-5-12-15(22-3)17-11-7-13(19)14(21-2)6-10(11)16(20)18(12)8-9/h4,6-7,12,15,17,19H,5,8H2,1-3H3/b9-4+/t12-,15+/m0/s1

InChIKey

UQVNRKBFAXNOGA-LWTNMJDUSA-N

Compound name

(6R,6aS,8E)-8-ethylidene-3-hydroxy-2,6-dimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-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]+	305.14958	169.9
[M+Na]+	327.13152	177.5
[M-H]-	303.13502	171.9
[M+NH4]+	322.17612	184.7
[M+K]+	343.10546	176.6
[M+H-H2O]+	287.13956	163.5
[M+HCOO]-	349.14050	183.4
[M+CH3COO]-	363.15615	202.9
[M+Na-2H]-	325.11697	170.0
[M]+	304.14175	167.3
[M]-	304.14285	167.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.14958

169.9

[M+Na]+

327.13152

177.5

[M-H]-

303.13502

171.9

[M+NH4]+

322.17612

184.7

[M+K]+

343.10546

176.6

[M+H-H2O]+

287.13956

163.5

[M+HCOO]-

349.14050

183.4

[M+CH3COO]-

363.15615

202.9

[M+Na-2H]-

325.11697

170.0

[M]+

304.14175

167.3

[M]-

304.14285

167.3

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

Tomaymycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe