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	211.6
[M+Na]+	472.22067	220.7
[M-H]-	448.22417	213.7
[M+NH4]+	467.26527	230.0
[M+K]+	488.19461	213.7
[M+H-H2O]+	432.22871	205.4
[M+HCOO]-	494.22965	213.9
[M+CH3COO]-	508.24530	218.3
[M+Na-2H]-	470.20612	209.6
[M]+	449.23090	210.7
[M]-	449.23200	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.23873

211.6

[M+Na]+

472.22067

220.7

[M-H]-

448.22417

213.7

[M+NH4]+

467.26527

230.0

[M+K]+

488.19461

213.7

[M+H-H2O]+

432.22871

205.4

[M+HCOO]-

494.22965

213.9

[M+CH3COO]-

508.24530

218.3

[M+Na-2H]-

470.20612

209.6

[M]+

449.23090

210.7

[M]-

449.23200

210.7

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