PubChemLite - Ypaoamide a (C26H36N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCCCC(=O)NCC/C(=C\C(=O)N1[C@H](C=CC1=O)CC2=CC=C(C=C2)O)/OC

InChI

InChI=1S/C26H36N2O5/c1-26(2,3)15-6-5-7-23(30)27-16-14-22(33-4)18-25(32)28-20(10-13-24(28)31)17-19-8-11-21(29)12-9-19/h8-13,18,20,29H,5-7,14-17H2,1-4H3,(H,27,30)/b22-18+/t20-/m1/s1

InChIKey

ATTMLQCPKPSEGH-FCKILEINSA-N

Compound name

N-[(E)-5-[(2S)-2-[(4-hydroxyphenyl)methyl]-5-oxo-2H-pyrrol-1-yl]-3-methoxy-5-oxopent-3-enyl]-6,6-dimethylheptanamide

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]+	457.26970	215.3
[M+Na]+	479.25164	217.0
[M-H]-	455.25514	218.1
[M+NH4]+	474.29624	223.2
[M+K]+	495.22558	213.1
[M+H-H2O]+	439.25968	206.8
[M+HCOO]-	501.26062	230.3
[M+CH3COO]-	515.27627	234.2
[M+Na-2H]-	477.23709	210.0
[M]+	456.26187	218.7
[M]-	456.26297	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.26970

215.3

[M+Na]+

479.25164

217.0

[M-H]-

455.25514

218.1

[M+NH4]+

474.29624

223.2

[M+K]+

495.22558

213.1

[M+H-H2O]+

439.25968

206.8

[M+HCOO]-

501.26062

230.3

[M+CH3COO]-

515.27627

234.2

[M+Na-2H]-

477.23709

210.0

[M]+

456.26187

218.7

[M]-

456.26297

218.7

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

Ypaoamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe