PubChemLite - Megxm0_000130 (C24H21N5O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)N2[C@@H]3N1[C@]4(C5=NC6=CC=CC=C6C(=O)N5[C@H](C[C@@]3(C7=CC=CC=C72)O)C(=O)N4)C

InChI

InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(33)11-17-18(30)26-23(2,29(12)22(24)28)21-25-15-9-5-3-7-13(15)20(32)27(17)21/h3-10,12,17,22,33H,11H2,1-2H3,(H,26,30)/t12-,17+,22+,23-,24-/m0/s1

InChIKey

YYLAARMDRFESOL-CVAYNVNESA-N

Compound name

(1S,3S,12S,14R,27S)-12-hydroxy-1,3-dimethyl-2,5,15,23,25-pentazaheptacyclo[12.10.2.12,5.06,11.015,24.017,22.012,27]heptacosa-6,8,10,17,19,21,23-heptaene-4,16,26-trione

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]+	444.16664	221.4
[M+Na]+	466.14858	227.2
[M-H]-	442.15208	220.8
[M+NH4]+	461.19318	227.3
[M+K]+	482.12252	223.5
[M+H-H2O]+	426.15662	213.8
[M+HCOO]-	488.15756	221.1
[M+CH3COO]-	502.17321	221.0
[M+Na-2H]-	464.13403	214.9
[M]+	443.15881	220.7
[M]-	443.15991	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.16664

221.4

[M+Na]+

466.14858

227.2

[M-H]-

442.15208

220.8

[M+NH4]+

461.19318

227.3

[M+K]+

482.12252

223.5

[M+H-H2O]+

426.15662

213.8

[M+HCOO]-

488.15756

221.1

[M+CH3COO]-

502.17321

221.0

[M+Na-2H]-

464.13403

214.9

[M]+

443.15881

220.7

[M]-

443.15991

220.7

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

Megxm0_000130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe