CID 5496094

Nh2-arg-arg-nal-ala-tyr-oh

Structural Information

Molecular Formula
C37H51N11O7
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C37H51N11O7/c1-21(31(50)48-30(35(54)55)19-22-11-14-26(49)15-12-22)45-34(53)29(20-23-10-13-24-6-2-3-7-25(24)18-23)47-33(52)28(9-5-17-44-37(41)42)46-32(51)27(38)8-4-16-43-36(39)40/h2-3,6-7,10-15,18,21,27-30,49H,4-5,8-9,16-17,19-20,38H2,1H3,(H,45,53)(H,46,51)(H,47,52)(H,48,50)(H,54,55)(H4,39,40,43)(H4,41,42,44)/t21-,27-,28-,29-,30-/m0/s1
InChIKey
AOPMVYXGHHPCDK-WRTIUAHLSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

761.3973 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.40458 268.1
[M+Na]+ 784.38652 266.9
[M-H]- 760.39002 271.1
[M+NH4]+ 779.43112 271.1
[M+K]+ 800.36046 268.5
[M+H-H2O]+ 744.39456 246.0
[M+HCOO]- 806.39550 271.3
[M+CH3COO]- 820.41115 273.9
[M+Na-2H]- 782.37197 311.1
[M]+ 761.39675 312.3
[M]- 761.39785 312.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.