PubChemLite - Einecs 299-988-6 (C36H63N9O9)

Structural Information

Molecular Formula

SMILES

CC/C(=N/OC(=O)NCCCCCCN1C(=O)N(C(=O)N(C1=O)CCCCCCNC(=O)O/N=C(/CC)\C)CCCCCCNC(=O)O/N=C(/CC)\C)/C

InChI

InChI=1S/C36H63N9O9/c1-7-28(4)40-52-31(46)37-22-16-10-13-19-25-43-34(49)44(26-20-14-11-17-23-38-32(47)53-41-29(5)8-2)36(51)45(35(43)50)27-21-15-12-18-24-39-33(48)54-42-30(6)9-3/h7-27H2,1-6H3,(H,37,46)(H,38,47)(H,39,48)/b40-28+,41-29+,42-30+

InChIKey

VTPYIPYVTKFSGP-FRHYWYHZSA-N

Compound name

[(E)-butan-2-ylideneamino] N-[6-[3,5-bis[6-[[(E)-butan-2-ylideneamino]oxycarbonylamino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexyl]carbamate

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]+	766.48213	283.1
[M+Na]+	788.46407	305.6
[M-H]-	764.46757	300.4
[M+NH4]+	783.50867	301.5
[M+K]+	804.43801	295.2
[M+H-H2O]+	748.47211	286.8
[M+HCOO]-	810.47305	285.0
[M+CH3COO]-	824.48870	311.7
[M+Na-2H]-	786.44952	273.3
[M]+	765.47430	276.1
[M]-	765.47540	276.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

766.48213

283.1

[M+Na]+

788.46407

305.6

[M-H]-

764.46757

300.4

[M+NH4]+

783.50867

301.5

[M+K]+

804.43801

295.2

[M+H-H2O]+

748.47211

286.8

[M+HCOO]-

810.47305

285.0

[M+CH3COO]-

824.48870

311.7

[M+Na-2H]-

786.44952

273.3

[M]+

765.47430

276.1

[M]-

765.47540

276.1

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

Einecs 299-988-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe