PubChemLite - (13r,15s)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.16,9.1,12,15.0,2,7.0,21,25]heptacosa-1(24),2,4,6,17(25),18,20-heptaene-23,26-dione (C22H21N5O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2CN1CCN3C(=O)C4=C(N3)C(=CC=C4)C5=NC6=C(C=CC=C6O2)NC5=O

InChI

InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1

InChIKey

KBLPHMRCKHFBJB-OLZOCXBDSA-N

Compound name

(13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentazahexacyclo[15.6.2.16,9.112,15.02,7.021,25]heptacosa-1(24),2,4,6,17,19,21(25)-heptaene-23,27-dione

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]+	404.17171	187.8
[M+Na]+	426.15365	197.1
[M-H]-	402.15715	183.0
[M+NH4]+	421.19825	197.0
[M+K]+	442.12759	191.9
[M+H-H2O]+	386.16169	182.0
[M+HCOO]-	448.16263	192.2
[M+CH3COO]-	462.17828	194.0
[M+Na-2H]-	424.13910	190.4
[M]+	403.16388	189.0
[M]-	403.16498	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.17171

187.8

[M+Na]+

426.15365

197.1

[M-H]-

402.15715

183.0

[M+NH4]+

421.19825

197.0

[M+K]+

442.12759

191.9

[M+H-H2O]+

386.16169

182.0

[M+HCOO]-

448.16263

192.2

[M+CH3COO]-

462.17828

194.0

[M+Na-2H]-

424.13910

190.4

[M]+

403.16388

189.0

[M]-

403.16498

189.0

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

(13r,15s)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.16,9.1,12,15.0,2,7.0,21,25]heptacosa-1(24),2,4,6,17(25),18,20-heptaene-23,26-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe