PubChemLite - Notoamide d (C26H31N3O4)

Structural Information

Molecular Formula

SMILES

CC1(C=CC2=C(O1)C=CC3=C2N[C@@]4([C@]3(C[C@@H]5N4C(=O)[C@@H]6CCCN6C5=O)O)C(C)(C)C=C)C

InChI

InChI=1S/C26H31N3O4/c1-6-23(2,3)26-25(32,14-18-21(30)28-13-7-8-17(28)22(31)29(18)26)16-9-10-19-15(20(16)27-26)11-12-24(4,5)33-19/h6,9-12,17-18,27,32H,1,7-8,13-14H2,2-5H3/t17-,18-,25+,26-/m0/s1

InChIKey

ZPTMKNVJQZMLNE-SSQYTKQRSA-N

Compound name

(1R,13S,16S,22S)-1-hydroxy-7,7-dimethyl-13-(2-methylbut-3-en-2-yl)-6-oxa-12,14,20-triazahexacyclo[11.10.0.02,11.05,10.014,22.016,20]tricosa-2(11),3,5(10),8-tetraene-15,21-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]+	450.23873	207.2
[M+Na]+	472.22067	214.8
[M+NH4]+	467.26527	217.2
[M+K]+	488.19461	210.3
[M-H]-	448.22417	207.0
[M+Na-2H]-	470.20612	205.8
[M]+	449.23090	208.4
[M]-	449.23200	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.23873

207.2

[M+Na]+

472.22067

214.8

[M+NH4]+

467.26527

217.2

[M+K]+

488.19461

210.3

[M-H]-

448.22417

207.0

[M+Na-2H]-

470.20612

205.8

[M]+

449.23090

208.4

[M]-

449.23200

208.4

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

Notoamide d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe