CID 2756001

1-{[(tert-butoxy)carbonyl]amino}-3,6,9,12-tetraoxapentadecan-15-oic acid

Structural Information

Molecular Formula
C16H31NO8
SMILES
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C16H31NO8/c1-16(2,3)25-15(20)17-5-7-22-9-11-24-13-12-23-10-8-21-6-4-14(18)19/h4-13H2,1-3H3,(H,17,20)(H,18,19)
InChIKey
YEIYIPDFZMLJQH-UHFFFAOYSA-N
Compound name
3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

391
Patents

365.20496 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.21224 186.1
[M+Na]+ 388.19418 187.7
[M-H]- 364.19768 195.1
[M+NH4]+ 383.23878 200.2
[M+K]+ 404.16812 188.8
[M+H-H2O]+ 348.20222 178.9
[M+HCOO]- 410.20316 207.6
[M+CH3COO]- 424.21881 214.0
[M+Na-2H]- 386.17963 187.1
[M]+ 365.20441 196.4
[M]- 365.20551 196.4
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

patents stripe