PubChemLite - Nocardamine (C27H48N6O9)

Structural Information

Molecular Formula

SMILES

C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CC1)O)O)O

InChI

InChI=1S/C27H48N6O9/c34-22-10-14-26(38)32(41)20-8-3-6-18-30-24(36)12-15-27(39)33(42)21-9-2-5-17-29-23(35)11-13-25(37)31(40)19-7-1-4-16-28-22/h40-42H,1-21H2,(H,28,34)(H,29,35)(H,30,36)

InChIKey

NHKCCADZVLTPPO-UHFFFAOYSA-N

Compound name

1,12,23-trihydroxy-1,6,12,17,23,28-hexazacyclotritriacontane-2,5,13,16,24,27-hexone

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]+	601.35555	238.3
[M+Na]+	623.33749	233.6
[M-H]-	599.34099	228.8
[M+NH4]+	618.38209	224.0
[M+K]+	639.31143	229.4
[M+H-H2O]+	583.34553	232.7
[M+HCOO]-	645.34647	226.6
[M+CH3COO]-	659.36212	230.4
[M+Na-2H]-	621.32294	225.4
[M]+	600.34772	212.6
[M]-	600.34882	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.35555

238.3

[M+Na]+

623.33749

233.6

[M-H]-

599.34099

228.8

[M+NH4]+

618.38209

224.0

[M+K]+

639.31143

229.4

[M+H-H2O]+

583.34553

232.7

[M+HCOO]-

645.34647

226.6

[M+CH3COO]-

659.36212

230.4

[M+Na-2H]-

621.32294

225.4

[M]+

600.34772

212.6

[M]-

600.34882

212.6

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

Nocardamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe