CID 3011741

Chembl361966

Structural Information

Molecular Formula
C27H49N9O8
SMILES
C1CCNC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C1)N)CCCCN)CCCCN)CC(=O)N)C(=O)O
InChI
InChI=1S/C27H49N9O8/c28-12-4-1-8-17-24(40)34-18(9-2-5-13-29)25(41)36-20(15-21(31)37)26(42)35-19(27(43)44)10-11-22(38)32-14-6-3-7-16(30)23(39)33-17/h16-20H,1-15,28-30H2,(H2,31,37)(H,32,38)(H,33,39)(H,34,40)(H,35,42)(H,36,41)(H,43,44)/t16-,17-,18+,19-,20-/m0/s1
InChIKey
HJONSQLIFGKXNA-KNJMJIDISA-N
Compound name
(2S,5R,8S,11S,20S)-20-amino-2,5-bis(4-aminobutyl)-8-(2-amino-2-oxoethyl)-3,6,9,14,21-pentaoxo-1,4,7,10,15-pentazacyclohenicosane-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

627.3704 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.37768 251.1
[M+Na]+ 650.35962 250.0
[M-H]- 626.36312 236.5
[M+NH4]+ 645.40422 246.1
[M+K]+ 666.33356 236.8
[M+H-H2O]+ 610.36766 220.8
[M+HCOO]- 672.36860 247.4
[M+CH3COO]- 686.38425 251.0
[M+Na-2H]- 648.34507 261.0
[M]+ 627.36985 252.7
[M]- 627.37095 252.7
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.