CID 10768383

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

Structural Information

Molecular Formula
C27H49N5O5
SMILES
CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCCNC(=O)C
InChI
InChI=1S/C27H49N5O5/c1-5-6-7-8-9-10-11-14-21-17-23(34)29-18-24(35)31-22(15-12-13-16-28-20(4)33)26(36)32-25(19(2)3)27(37)30-21/h19,21-22,25H,5-18H2,1-4H3,(H,28,33)(H,29,34)(H,30,37)(H,31,35)(H,32,36)/t21-,22+,25+/m1/s1
InChIKey
XFDDLHZDGPCNIV-SLSDLSHTSA-N
Compound name
N-[4-[(5S,8S,11R)-11-nonyl-3,6,9,13-tetraoxo-8-propan-2-yl-1,4,7,10-tetrazacyclotridec-5-yl]butyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.37335 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.38063 233.0
[M+Na]+ 546.36257 231.8
[M-H]- 522.36607 222.4
[M+NH4]+ 541.40717 228.2
[M+K]+ 562.33651 225.4
[M+H-H2O]+ 506.37061 226.8
[M+HCOO]- 568.37155 234.1
[M+CH3COO]- 582.38720 239.6
[M+Na-2H]- 544.34802 221.2
[M]+ 523.37280 224.5
[M]- 523.37390 224.5
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.