CID 3001832

Pal-tua n

Structural Information

Molecular Formula
C35H61N11O9
SMILES
CCCCCCCCCCCCCCCC(=O)NC1CNC(=O)C(NC(=O)/C(=C/NC(=O)N)/NC(=O)C(NC(=O)C(NC1=O)CO)CO)C2CCN=C(N2)N
InChI
InChI=1S/C35H61N11O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-27(49)41-23-18-39-33(54)28(22-16-17-38-34(36)45-22)46-30(51)24(19-40-35(37)55)42-31(52)25(20-47)44-32(53)26(21-48)43-29(23)50/h19,22-23,25-26,28,47-48H,2-18,20-21H2,1H3,(H,39,54)(H,41,49)(H,42,52)(H,43,50)(H,44,53)(H,46,51)(H3,36,38,45)(H3,37,40,55)/b24-19-
InChIKey
BOUNXJOSVRWQIH-CLCOLTQESA-N
Compound name
N-[(6Z)-3-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

779.4654 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.47268 278.5
[M+Na]+ 802.45462 276.4
[M-H]- 778.45812 261.2
[M+NH4]+ 797.49922 272.2
[M+K]+ 818.42856 260.9
[M+H-H2O]+ 762.46266 248.9
[M+HCOO]- 824.46360 272.9
[M+CH3COO]- 838.47925 275.8
[M+Na-2H]- 800.44007 283.8
[M]+ 779.46485 277.5
[M]- 779.46595 277.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.