CID 86573810

(2s)-6-amino-2-[[(2s)-2-amino-4-methyl-pentanoyl]amino]-n-[4-[(6-methoxy-8-quinolyl)amino]pentyl]hexanamide

Structural Information

Molecular Formula
C27H44N6O3
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCCCC(C)NC1=C2C(=CC(=C1)OC)C=CC=N2)N
InChI
InChI=1S/C27H44N6O3/c1-18(2)15-22(29)26(34)33-23(11-5-6-12-28)27(35)31-14-7-9-19(3)32-24-17-21(36-4)16-20-10-8-13-30-25(20)24/h8,10,13,16-19,22-23,32H,5-7,9,11-12,14-15,28-29H2,1-4H3,(H,31,35)(H,33,34)/t19?,22-,23-/m0/s1
InChIKey
VROXPZIAXPLRRF-MXQSGTKOSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

500.3475 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.35478 227.0
[M+Na]+ 523.33672 224.0
[M-H]- 499.34022 226.9
[M+NH4]+ 518.38132 230.9
[M+K]+ 539.31066 222.3
[M+H-H2O]+ 483.34476 216.4
[M+HCOO]- 545.34570 242.9
[M+CH3COO]- 559.36135 260.9
[M+Na-2H]- 521.32217 221.9
[M]+ 500.34695 226.7
[M]- 500.34805 226.7
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.