CID 3013472

Nh2-phe-his-asn-his-gly-lys-gln-cooh

Structural Information

Molecular Formula
C38H54N14O10
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CN=CN3)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N
InChI
InChI=1S/C38H54N14O10/c39-11-5-4-8-25(35(58)49-26(38(61)62)9-10-30(41)53)48-32(55)18-45-34(57)27(13-22-16-43-19-46-22)51-37(60)29(15-31(42)54)52-36(59)28(14-23-17-44-20-47-23)50-33(56)24(40)12-21-6-2-1-3-7-21/h1-3,6-7,16-17,19-20,24-29H,4-5,8-15,18,39-40H2,(H2,41,53)(H2,42,54)(H,43,46)(H,44,47)(H,45,57)(H,48,55)(H,49,58)(H,50,56)(H,51,60)(H,52,59)(H,61,62)/t24-,25-,26-,27-,28-,29-/m0/s1
InChIKey
SJCLSZXTXBOJCV-AQRCPPRCSA-N
Compound name
(2S)-5-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]hexanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

866.41473 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.42201 284.9
[M+Na]+ 889.40395 280.3
[M-H]- 865.40745 285.0
[M+NH4]+ 884.44855 285.1
[M+K]+ 905.37789 283.6
[M+H-H2O]+ 849.41199 258.2
[M+HCOO]- 911.41293 284.6
[M+CH3COO]- 925.42858 286.5
[M+Na-2H]- 887.38940 310.6
[M]+ 866.41418 320.8
[M]- 866.41528 320.8
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.