CID 16728302

(3s,6s,13r)-6-(4-aminobutyl)-3-(1-isopropyl-2,2-dimethyl-propyl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone

Structural Information

Molecular Formula
C32H61N5O4
SMILES
CCCCCCCCCCC[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C(C)C)C(C)(C)C)CCCCN
InChI
InChI=1S/C32H61N5O4/c1-7-8-9-10-11-12-13-14-15-18-24-21-26(38)34-22-27(39)36-25(19-16-17-20-33)30(40)37-29(31(41)35-24)28(23(2)3)32(4,5)6/h23-25,28-29H,7-22,33H2,1-6H3,(H,34,38)(H,35,41)(H,36,39)(H,37,40)/t24-,25+,28?,29+/m1/s1
InChIKey
DYYMZMBLQICIIO-VMAUQLKBSA-N
Compound name
(3S,6S,13R)-6-(4-aminobutyl)-3-(2,2,4-trimethylpentan-3-yl)-13-undecyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

579.47235 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.47963 251.4
[M+Na]+ 602.46157 248.4
[M-H]- 578.46507 239.8
[M+NH4]+ 597.50617 244.5
[M+K]+ 618.43551 241.4
[M+H-H2O]+ 562.46961 245.7
[M+HCOO]- 624.47055 248.4
[M+CH3COO]- 638.48620 252.2
[M+Na-2H]- 600.44702 237.7
[M]+ 579.47180 242.6
[M]- 579.47290 242.6
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.