CID 10601765

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

Structural Information

Molecular Formula
C27H51N5O4
SMILES
CCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCCN(C)C
InChI
InChI=1S/C27H51N5O4/c1-6-7-8-9-10-11-12-15-21-18-23(33)28-19-24(34)30-22(16-13-14-17-32(4)5)26(35)31-25(20(2)3)27(36)29-21/h20-22,25H,6-19H2,1-5H3,(H,28,33)(H,29,36)(H,30,34)(H,31,35)/t21-,22+,25+/m1/s1
InChIKey
IGTDVXGLQDIUSB-SLSDLSHTSA-N
Compound name
(3S,6S,13R)-6-[4-(dimethylamino)butyl]-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

509.3941 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.40138 231.5
[M+Na]+ 532.38332 230.6
[M-H]- 508.38682 222.1
[M+NH4]+ 527.42792 228.0
[M+K]+ 548.35726 224.7
[M+H-H2O]+ 492.39136 225.0
[M+HCOO]- 554.39230 233.6
[M+CH3COO]- 568.40795 240.5
[M+Na-2H]- 530.36877 219.8
[M]+ 509.39355 224.2
[M]- 509.39465 224.2
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.