CID 11799845

1-[3-[(5s,8s,11r)-8-isopropyl-11-nonyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine

Structural Information

Molecular Formula
C25H47N7O4
SMILES
CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCN=C(N)N
InChI
InChI=1S/C25H47N7O4/c1-4-5-6-7-8-9-10-12-18-15-20(33)29-16-21(34)31-19(13-11-14-28-25(26)27)23(35)32-22(17(2)3)24(36)30-18/h17-19,22H,4-16H2,1-3H3,(H,29,33)(H,30,36)(H,31,34)(H,32,35)(H4,26,27,28)/t18-,19+,22+/m1/s1
InChIKey
YYYZEPJRTHDHFO-DXIQSLLYSA-N
Compound name
2-[3-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

509.36896 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.37624 229.5
[M+Na]+ 532.35818 228.2
[M-H]- 508.36168 220.0
[M+NH4]+ 527.40278 225.1
[M+K]+ 548.33212 222.2
[M+H-H2O]+ 492.36622 222.9
[M+HCOO]- 554.36716 233.5
[M+CH3COO]- 568.38281 244.1
[M+Na-2H]- 530.34363 218.4
[M]+ 509.36841 217.5
[M]- 509.36951 217.5
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.