CID 10719874

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

Structural Information

Molecular Formula
C25H42N6O4
SMILES
CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC2=CN=CN2
InChI
InChI=1S/C25H42N6O4/c1-4-5-6-7-8-9-10-11-18-13-21(32)27-15-22(33)30-20(12-19-14-26-16-28-19)24(34)31-23(17(2)3)25(35)29-18/h14,16-18,20,23H,4-13,15H2,1-3H3,(H,26,28)(H,27,32)(H,29,35)(H,30,33)(H,31,34)/t18-,20+,23+/m1/s1
InChIKey
DTNQBAPOFJVJNE-RFWXGWTQSA-N
Compound name
(3S,6S,13R)-6-(1H-imidazol-5-ylmethyl)-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

490.32675 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.33403 223.0
[M+Na]+ 513.31597 223.8
[M-H]- 489.31947 213.1
[M+NH4]+ 508.36057 218.0
[M+K]+ 529.28991 215.8
[M+H-H2O]+ 473.32401 215.6
[M+HCOO]- 535.32495 222.3
[M+CH3COO]- 549.34060 226.1
[M+Na-2H]- 511.30142 211.5
[M]+ 490.32620 211.9
[M]- 490.32730 211.9
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.