CID 473338

240811-12-5

Structural Information

Molecular Formula
C49H59N7O6
SMILES
CC[C@@H](C(=O)N[C@@H](CC)C(=O)N[C@@H](CC1=CC=CC2=CC=CC=C21)C(=O)N)NC[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC)NC(=O)[C@H](CC4=CC=CC5=CC=CC=C54)NC(=O)C
InChI
InChI=1S/C49H59N7O6/c1-5-40(46(59)54-42(7-3)48(61)56-43(45(50)58)28-35-23-15-21-33-19-11-13-25-38(33)35)51-30-37(27-32-17-9-8-10-18-32)53-47(60)41(6-2)55-49(62)44(52-31(4)57)29-36-24-16-22-34-20-12-14-26-39(34)36/h8-26,37,40-44,51H,5-7,27-30H2,1-4H3,(H2,50,58)(H,52,57)(H,53,60)(H,54,59)(H,55,62)(H,56,61)/t37-,40-,41-,42-,43-,44-/m0/s1
InChIKey
ZGFYAHKCAPKKCG-QRAPVMLUSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]butanoyl]amino]-3-phenylpropyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

841.4527 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.45998 283.9
[M+Na]+ 864.44192 288.7
[M-H]- 840.44542 290.4
[M+NH4]+ 859.48652 289.5
[M+K]+ 880.41586 281.6
[M+H-H2O]+ 824.44996 261.1
[M+HCOO]- 886.45090 289.7
[M+CH3COO]- 900.46655 323.6
[M+Na-2H]- 862.42737 321.5
[M]+ 841.45215 338.4
[M]- 841.45325 338.4
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.