CID 10671951

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

Structural Information

Molecular Formula
C24H45N5O4
SMILES
CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCN
InChI
InChI=1S/C24H45N5O4/c1-4-5-6-7-8-9-10-12-18-15-20(30)26-16-21(31)28-19(13-11-14-25)23(32)29-22(17(2)3)24(33)27-18/h17-19,22H,4-16,25H2,1-3H3,(H,26,30)(H,27,33)(H,28,31)(H,29,32)/t18-,19+,22+/m1/s1
InChIKey
KRSSVJJXBCOTSF-DXIQSLLYSA-N
Compound name
(3S,6S,13R)-6-(3-aminopropyl)-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

467.34717 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.35445 221.8
[M+Na]+ 490.33639 222.0
[M-H]- 466.33989 211.0
[M+NH4]+ 485.38099 219.1
[M+K]+ 506.31033 215.0
[M+H-H2O]+ 450.34443 215.7
[M+HCOO]- 512.34537 223.7
[M+CH3COO]- 526.36102 228.6
[M+Na-2H]- 488.32184 210.8
[M]+ 467.34662 211.2
[M]- 467.34772 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.