CID 480170

Cyclic lys-lys-lys-gly-lys-ser-nh2 deriv.

Structural Information

Molecular Formula
C43H81N13O10
SMILES
C1CCCN(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCC(=O)NCC(=O)NCC1)CCCCN)CCCCN)CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N
InChI
InChI=1S/C43H81N13O10/c44-21-9-5-15-30-40(63)53-32(17-7-11-23-46)42(65)54-33(18-8-12-24-47)43(66)56(28-38(61)52-31(16-6-10-22-45)41(64)55-34(29-57)39(48)62)26-14-2-1-13-25-49-37(60)27-50-35(58)19-3-4-20-36(59)51-30/h30-34,57H,1-29,44-47H2,(H2,48,62)(H,49,60)(H,50,58)(H,51,59)(H,52,61)(H,53,63)(H,54,65)(H,55,64)/t30-,31-,32-,33-,34-/m0/s1
InChIKey
UYQIONRFVYGUOW-LJADHVKFSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-[[2-[(3S,6S,9S)-3,6,9-tris(4-aminobutyl)-2,5,8,11,16,19-hexaoxo-1,4,7,10,17,20-hexazacyclohexacos-1-yl]acetyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

939.6229 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.63018 293.6
[M+Na]+ 962.61212 288.7
[M-H]- 938.61562 280.0
[M+NH4]+ 957.65672 287.5
[M+K]+ 978.58606 276.8
[M+H-H2O]+ 922.62016 258.4
[M+HCOO]- 984.62110 287.5
[M+CH3COO]- 998.63675 289.8
[M+Na-2H]- 960.59757 309.9
[M]+ 939.62235 297.2
[M]- 939.62345 297.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.