CID 471373

Ac-nal-his-sta-leu-phe-nh2

Structural Information

Molecular Formula
C44H58N8O7
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](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC4=CC=CC=C43)NC(=O)C
InChI
InChI=1S/C44H58N8O7/c1-26(2)18-34(39(54)23-40(55)49-36(19-27(3)4)42(57)51-35(41(45)56)20-29-12-7-6-8-13-29)50-44(59)38(22-32-24-46-25-47-32)52-43(58)37(48-28(5)53)21-31-16-11-15-30-14-9-10-17-33(30)31/h6-17,24-27,34-39,54H,18-23H2,1-5H3,(H2,45,56)(H,46,47)(H,48,53)(H,49,55)(H,50,59)(H,51,57)(H,52,58)/t34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
AVCIYAOTVLZGHI-BGBFCPIGSA-N
Compound name
(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

810.4429 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.45018 276.1
[M+Na]+ 833.43212 278.8
[M-H]- 809.43562 281.0
[M+NH4]+ 828.47672 280.3
[M+K]+ 849.40606 273.0
[M+H-H2O]+ 793.44016 251.7
[M+HCOO]- 855.44110 280.5
[M+CH3COO]- 869.45675 311.6
[M+Na-2H]- 831.41757 305.6
[M]+ 810.44235 326.1
[M]- 810.44345 326.1
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.