CID 9807776

Armillaramide

Structural Information

Molecular Formula
C34H69NO4
SMILES
CCCCCCCCCCCCCCCC(=O)NC(CO)C(C(CCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(38)35-31(30-36)34(39)32(37)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34,36-37,39H,3-30H2,1-2H3,(H,35,38)
InChIKey
IVBULNXGVIHEKN-UHFFFAOYSA-N
Compound name
N-(1,3,4-trihydroxyoctadecan-2-yl)hexadecanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

78
Patents

555.52264 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.52992 255.6
[M+Na]+ 578.51186 259.7
[M-H]- 554.51536 243.6
[M+NH4]+ 573.55646 252.4
[M+K]+ 594.48580 260.7
[M+H-H2O]+ 538.51990 252.7
[M+HCOO]- 600.52084 249.2
[M+CH3COO]- 614.53649 256.3
[M+Na-2H]- 576.49731 238.1
[M]+ 555.52209 250.1
[M]- 555.52319 250.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe