PubChemLite - (1s,12r,23r)-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione (C26H26N4O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C(=O)N2[C@@H](C[C@@]3(C2NC4=CC=CC=C43)C(C)(C)C=C)C5=NC6=CC=CC=C6C(=O)N15

InChI

InChI=1S/C26H26N4O2/c1-5-25(3,4)26-14-20-21-27-18-12-8-6-10-16(18)23(32)29(21)15(2)22(31)30(20)24(26)28-19-13-9-7-11-17(19)26/h5-13,15,20,24,28H,1,14H2,2-4H3/t15-,20+,24?,26-/m1/s1

InChIKey

DNOJISVGBFLJOQ-KEASDZFMSA-N

Compound name

(1S,12R,23R)-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-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]+	427.21285	207.7
[M+Na]+	449.19479	221.0
[M+NH4]+	444.23939	216.2
[M+K]+	465.16873	214.9
[M-H]-	425.19829	208.6
[M+Na-2H]-	447.18024	208.5
[M]+	426.20502	210.0
[M]-	426.20612	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.21285

207.7

[M+Na]+

449.19479

221.0

[M+NH4]+

444.23939

216.2

[M+K]+

465.16873

214.9

[M-H]-

425.19829

208.6

[M+Na-2H]-

447.18024

208.5

[M]+

426.20502

210.0

[M]-

426.20612

210.0

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

(1s,12r,23r)-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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