PubChemLite - Doscadenamide a (C27H40N2O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCCC#C)C(=O)NCCCC[C@H]1C(=CC(=O)N1C(=O)[C@H](C)CCCCC#C)OC

InChI

InChI=1S/C27H40N2O4/c1-6-8-10-12-16-21(3)26(31)28-19-15-14-18-23-24(33-5)20-25(30)29(23)27(32)22(4)17-13-11-9-7-2/h1-2,20-23H,8-19H2,3-5H3,(H,28,31)/t21-,22-,23+/m1/s1

InChIKey

IDXOHNKKJPWXGM-ZLNRFVROSA-N

Compound name

(2R)-N-[4-[(2S)-3-methoxy-1-[(2R)-2-methyloct-7-ynoyl]-5-oxo-2H-pyrrol-2-yl]butyl]-2-methyloct-7-ynamide

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]+	457.30608	203.0
[M+Na]+	479.28802	208.0
[M-H]-	455.29152	202.4
[M+NH4]+	474.33262	208.4
[M+K]+	495.26196	202.9
[M+H-H2O]+	439.29606	186.6
[M+HCOO]-	501.29700	207.2
[M+CH3COO]-	515.31265	246.0
[M+Na-2H]-	477.27347	194.3
[M]+	456.29825	198.1
[M]-	456.29935	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.30608

203.0

[M+Na]+

479.28802

208.0

[M-H]-

455.29152

202.4

[M+NH4]+

474.33262

208.4

[M+K]+

495.26196

202.9

[M+H-H2O]+

439.29606

186.6

[M+HCOO]-

501.29700

207.2

[M+CH3COO]-

515.31265

246.0

[M+Na-2H]-

477.27347

194.3

[M]+

456.29825

198.1

[M]-

456.29935

198.1

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

Doscadenamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe