CID 471375

Ac-nal-arg-sta-leu-phe-nh2

Structural Information

Molecular Formula
C44H63N9O7
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](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)C
InChI
InChI=1S/C44H63N9O7/c1-26(2)21-34(38(55)25-39(56)50-36(22-27(3)4)42(59)53-35(40(45)57)23-29-13-7-6-8-14-29)52-41(58)33(19-12-20-48-44(46)47)51-43(60)37(49-28(5)54)24-31-17-11-16-30-15-9-10-18-32(30)31/h6-11,13-18,26-27,33-38,55H,12,19-25H2,1-5H3,(H2,45,57)(H,49,54)(H,50,56)(H,51,60)(H,52,58)(H,53,59)(H4,46,47,48)/t33-,34-,35-,36-,37-,38-/m0/s1
InChIKey
XPAKLFXXJKSZGV-JPRYDEJLSA-N
Compound name
(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]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

829.48505 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.49233 287.8
[M+Na]+ 852.47427 287.5
[M-H]- 828.47777 293.8
[M+NH4]+ 847.51887 291.7
[M+K]+ 868.44821 284.2
[M+H-H2O]+ 812.48231 264.6
[M+HCOO]- 874.48325 291.6
[M+CH3COO]- 888.49890 293.8
[M+Na-2H]- 850.45972 330.1
[M]+ 829.48450 337.9
[M]- 829.48560 337.9
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.