PubChemLite - 3-[(2r,4r,5r,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one (C26H24N4O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@@H](C[C@@H](O1)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)CNC5=O)N)O

InChI

InChI=1S/C26H24N4O3/c1-12-25(31)16(27)10-19(33-12)30-18-9-5-3-7-14(18)21-22-15(11-28-26(22)32)20-13-6-2-4-8-17(13)29-23(20)24(21)30/h2-9,12,16,19,25,29,31H,10-11,27H2,1H3,(H,28,32)/t12-,16+,19+,25-/m0/s1

InChIKey

QNQXRLNOOGRQEB-FUJFFIKUSA-N

Compound name

3-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-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]+	441.19212	206.3
[M+Na]+	463.17406	220.9
[M+NH4]+	458.21866	214.0
[M+K]+	479.14800	219.3
[M-H]-	439.17756	211.8
[M+Na-2H]-	461.15951	206.8
[M]+	440.18429	210.0
[M]-	440.18539	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.19212

206.3

[M+Na]+

463.17406

220.9

[M+NH4]+

458.21866

214.0

[M+K]+

479.14800

219.3

[M-H]-

439.17756

211.8

[M+Na-2H]-

461.15951

206.8

[M]+

440.18429

210.0

[M]-

440.18539

210.0

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

3-[(2r,4r,5r,6s)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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