CID 10626086

(3s,6s,13r)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

Structural Information

Molecular Formula
C26H47F2N5O4
SMILES
CCCCCCCCC[C@@H]1C(C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)(C)C)CCCN)(F)F
InChI
InChI=1S/C26H47F2N5O4/c1-5-6-7-8-9-10-11-14-20-26(27,28)24(37)30-17-21(34)31-18(13-12-15-29)22(35)32-19(23(36)33-20)16-25(2,3)4/h18-20H,5-17,29H2,1-4H3,(H,30,37)(H,31,34)(H,32,35)(H,33,36)/t18-,19-,20+/m0/s1
InChIKey
FRURNNRAKYCVBY-SLFFLAALSA-N
Compound name
(3S,6S,13R)-6-(3-aminopropyl)-3-(2,2-dimethylpropyl)-12,12-difluoro-13-nonyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.3596 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.36688 233.9
[M+Na]+ 554.34882 235.8
[M-H]- 530.35232 221.0
[M+NH4]+ 549.39342 231.2
[M+K]+ 570.32276 228.3
[M+H-H2O]+ 514.35686 228.0
[M+HCOO]- 576.35780 232.5
[M+CH3COO]- 590.37345 239.3
[M+Na-2H]- 552.33427 224.4
[M]+ 531.35905 222.7
[M]- 531.36015 222.7
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.