CID 371807

Nsc646258

Structural Information

Molecular Formula
C26H40N2O8
SMILES
CCCCOC(=O)CNC(=O)OCCCCC#CC#CCCCCOC(=O)NCC(=O)OCCCC
InChI
InChI=1S/C26H40N2O8/c1-3-5-17-33-23(29)21-27-25(31)35-19-15-13-11-9-7-8-10-12-14-16-20-36-26(32)28-22-24(30)34-18-6-4-2/h3-6,11-22H2,1-2H3,(H,27,31)(H,28,32)
InChIKey
UAAJKZAEABTTGV-UHFFFAOYSA-N
Compound name
butyl 2-[12-[(2-butoxy-2-oxoethyl)carbamoyloxy]dodeca-5,7-diynoxycarbonylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

508.27847 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.28575 273.1
[M+Na]+ 531.26769 279.3
[M-H]- 507.27119 273.3
[M+NH4]+ 526.31229 277.8
[M+K]+ 547.24163 275.9
[M+H-H2O]+ 491.27573 274.1
[M+HCOO]- 553.27667 275.9
[M+CH3COO]- 567.29232 247.7
[M+Na-2H]- 529.25314 266.7
[M]+ 508.27792 270.7
[M]- 508.27902 270.7
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