CID 471374

Ac-nal-lys-sta-leu-phe-nh2

Structural Information

Molecular Formula
C44H63N7O7
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](CCCCN)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)C
InChI
InChI=1S/C44H63N7O7/c1-27(2)22-35(39(53)26-40(54)48-37(23-28(3)4)43(57)51-36(41(46)55)24-30-14-7-6-8-15-30)50-42(56)34(20-11-12-21-45)49-44(58)38(47-29(5)52)25-32-18-13-17-31-16-9-10-19-33(31)32/h6-10,13-19,27-28,34-39,53H,11-12,20-26,45H2,1-5H3,(H2,46,55)(H,47,52)(H,48,54)(H,49,58)(H,50,56)(H,51,57)/t34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
NMGSOWBXSBGCDK-BGBFCPIGSA-N
Compound name
(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-6-aminohexanoyl]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

801.4789 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.48618 281.8
[M+Na]+ 824.46812 283.0
[M-H]- 800.47162 287.5
[M+NH4]+ 819.51272 286.0
[M+K]+ 840.44206 277.4
[M+H-H2O]+ 784.47616 259.0
[M+HCOO]- 846.47710 286.2
[M+CH3COO]- 860.49275 317.9
[M+Na-2H]- 822.45357 321.0
[M]+ 801.47835 330.6
[M]- 801.47945 330.6
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.