CID 471371

Ac-nal-gln-sta-leu-phe-nh2

Structural Information

Molecular Formula
C43H59N7O8
SMILES
CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)C
InChI
InChI=1S/C43H59N7O8/c1-25(2)20-33(37(52)24-39(54)47-35(21-26(3)4)42(57)50-34(40(45)55)22-28-12-7-6-8-13-28)49-41(56)32(18-19-38(44)53)48-43(58)36(46-27(5)51)23-30-16-11-15-29-14-9-10-17-31(29)30/h6-17,25-26,32-37,52H,18-24H2,1-5H3,(H2,44,53)(H2,45,55)(H,46,51)(H,47,54)(H,48,58)(H,49,56)(H,50,57)/t32-,33-,34-,35-,36-,37-/m0/s1
InChIKey
HGTMVCSSLNDPRD-DUGSHLAESA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-N-[(3S,4S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

801.4425 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.44978 280.4
[M+Na]+ 824.43172 280.9
[M-H]- 800.43522 286.9
[M+NH4]+ 819.47632 284.5
[M+K]+ 840.40566 275.3
[M+H-H2O]+ 784.43976 257.4
[M+HCOO]- 846.44070 284.7
[M+CH3COO]- 860.45635 317.7
[M+Na-2H]- 822.41717 319.9
[M]+ 801.44195 329.4
[M]- 801.44305 329.4
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.