CID 10480369

(3s,6s,13r)-6-(4-aminobutyl)-3-isopropyl-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

Structural Information

Molecular Formula
C25H47N5O4
SMILES
CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCCN
InChI
InChI=1S/C25H47N5O4/c1-4-5-6-7-8-9-10-13-19-16-21(31)27-17-22(32)29-20(14-11-12-15-26)24(33)30-23(18(2)3)25(34)28-19/h18-20,23H,4-17,26H2,1-3H3,(H,27,31)(H,28,34)(H,29,32)(H,30,33)/t19-,20+,23+/m1/s1
InChIKey
PHJRNGMHDNAOPX-QTEQDKRBSA-N
Compound name
(3S,6S,13R)-6-(4-aminobutyl)-13-nonyl-3-propan-2-yl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

481.3628 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.37008 225.5
[M+Na]+ 504.35202 225.3
[M-H]- 480.35552 214.5
[M+NH4]+ 499.39662 222.3
[M+K]+ 520.32596 218.1
[M+H-H2O]+ 464.36006 219.2
[M+HCOO]- 526.36100 227.1
[M+CH3COO]- 540.37665 231.5
[M+Na-2H]- 502.33747 214.1
[M]+ 481.36225 215.2
[M]- 481.36335 215.2
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.