CID 10552815

3-[(5s,8s,11r)-8-isopropyl-11-nonyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]propanoic acid

Structural Information

Molecular Formula
C24H42N4O6
SMILES
CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCC(=O)O
InChI
InChI=1S/C24H42N4O6/c1-4-5-6-7-8-9-10-11-17-14-19(29)25-15-20(30)27-18(12-13-21(31)32)23(33)28-22(16(2)3)24(34)26-17/h16-18,22H,4-15H2,1-3H3,(H,25,29)(H,26,34)(H,27,30)(H,28,33)(H,31,32)/t17-,18+,22+/m1/s1
InChIKey
YCCLSOJFVXEZCX-FGSXEWAUSA-N
Compound name
3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

482.31042 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.31770 220.4
[M+Na]+ 505.29964 220.7
[M-H]- 481.30314 208.9
[M+NH4]+ 500.34424 216.6
[M+K]+ 521.27358 214.6
[M+H-H2O]+ 465.30768 215.0
[M+HCOO]- 527.30862 220.0
[M+CH3COO]- 541.32427 226.5
[M+Na-2H]- 503.28509 208.9
[M]+ 482.30987 211.2
[M]- 482.31097 211.2
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

No patent data available for this compound.