CID 10697071

3-[(3s,6s,13r)-6-(4-aminobutyl)-13-nonyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-3-yl]propanoic acid

Structural Information

Molecular Formula
C25H45N5O6
SMILES
CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)CCCCN
InChI
InChI=1S/C25H45N5O6/c1-2-3-4-5-6-7-8-11-18-16-21(31)27-17-22(32)29-19(12-9-10-15-26)25(36)30-20(24(35)28-18)13-14-23(33)34/h18-20H,2-17,26H2,1H3,(H,27,31)(H,28,35)(H,29,32)(H,30,36)(H,33,34)/t18-,19+,20+/m1/s1
InChIKey
MNKSAQQXHVMWJI-AABGKKOBSA-N
Compound name
3-[(3S,6S,13R)-6-(4-aminobutyl)-13-nonyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

511.33698 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.34426 227.6
[M+Na]+ 534.32620 226.6
[M-H]- 510.32970 215.3
[M+NH4]+ 529.37080 222.1
[M+K]+ 550.30014 219.8
[M+H-H2O]+ 494.33424 221.3
[M+HCOO]- 556.33518 228.3
[M+CH3COO]- 570.35083 233.7
[M+Na-2H]- 532.31165 216.5
[M]+ 511.33643 217.7
[M]- 511.33753 217.7
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

No patent data available for this compound.