CID 168010369

Caciqueamide

Structural Information

Molecular Formula
C39H65N5O9S
SMILES
CCCCC(=O)CCCCCCCCCCCCC(C(C)C(=O)NC(C(C)O)C(=O)N/C(=C\C)/C(=O)NC(C)C1=NC(=CS1)C(=O)NC(C)C(=O)OC)O
InChI
InChI=1S/C39H65N5O9S/c1-8-10-21-29(46)22-19-17-15-13-11-12-14-16-18-20-23-32(47)25(3)34(48)44-33(28(6)45)37(51)42-30(9-2)35(49)40-26(4)38-43-31(24-54-38)36(50)41-27(5)39(52)53-7/h9,24-28,32-33,45,47H,8,10-23H2,1-7H3,(H,40,49)(H,41,50)(H,42,51)(H,44,48)/b30-9-
InChIKey
SVRMOJLZYKEVHX-LZWSGYTISA-N
Compound name
methyl 2-[[2-[1-[[(Z)-2-[[3-hydroxy-2-[(3-hydroxy-2-methyl-16-oxoicosanoyl)amino]butanoyl]amino]but-2-enoyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.4503 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.45758 274.0
[M+Na]+ 802.43952 288.4
[M-H]- 778.44302 284.6
[M+NH4]+ 797.48412 289.6
[M+K]+ 818.41346 287.4
[M+H-H2O]+ 762.44756 276.4
[M+HCOO]- 824.44850 248.9
[M+CH3COO]- 838.46415 299.3
[M+Na-2H]- 800.42497 261.7
[M]+ 779.44975 268.5
[M]- 779.45085 268.5
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.