PubChemLite - Nsc695177 (C23H15NO6)

Structural Information

Molecular Formula

SMILES

CC12C3=C4C=CC=C3OC5=CC(=CC(=C51)OC6=CC=CC(=C26)O4)NC(=O)C(=O)OC

InChI

InChI=1S/C23H15NO6/c1-23-18-12-5-3-7-14(18)29-16-9-11(24-21(25)22(26)27-2)10-17(20(16)23)30-15-8-4-6-13(28-12)19(15)23/h3-10H,1-2H3,(H,24,25)

InChIKey

VTOHTWFITOLBPS-UHFFFAOYSA-N

Compound name

methyl 2-[(1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)amino]-2-oxoacetate

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]+	402.09722	189.9
[M+Na]+	424.07916	196.5
[M-H]-	400.08266	196.3
[M+NH4]+	419.12376	203.2
[M+K]+	440.05310	197.4
[M+H-H2O]+	384.08720	178.3
[M+HCOO]-	446.08814	198.8
[M+CH3COO]-	460.10379	198.7
[M+Na-2H]-	422.06461	199.9
[M]+	401.08939	197.8
[M]-	401.09049	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.09722

189.9

[M+Na]+

424.07916

196.5

[M-H]-

400.08266

196.3

[M+NH4]+

419.12376

203.2

[M+K]+

440.05310

197.4

[M+H-H2O]+

384.08720

178.3

[M+HCOO]-

446.08814

198.8

[M+CH3COO]-

460.10379

198.7

[M+Na-2H]-

422.06461

199.9

[M]+

401.08939

197.8

[M]-

401.09049

197.8

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

Nsc695177

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe