CID 15954059

Lys-ala-arg-asp-nle-nph-glu-ala-nle-nh2

Structural Information

Molecular Formula
C48H79N15O15
SMILES
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CCCC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C48H79N15O15/c1-5-7-13-31(39(51)68)57-40(69)27(4)56-43(72)34(20-21-37(64)65)60-46(75)35(24-28-16-18-29(19-17-28)63(77)78)61-44(73)32(14-8-6-2)59-47(76)36(25-38(66)67)62-45(74)33(15-11-23-54-48(52)53)58-41(70)26(3)55-42(71)30(50)12-9-10-22-49/h16-19,26-27,30-36H,5-15,20-25,49-50H2,1-4H3,(H2,51,68)(H,55,71)(H,56,72)(H,57,69)(H,58,70)(H,59,76)(H,60,75)(H,61,73)(H,62,74)(H,64,65)(H,66,67)(H4,52,53,54)/t26-,27-,30-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
JLKTVSIUOWPMOV-IESXPROYSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1105.588 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.5953 310.3
[M+Na]+ 1128.5772 297.8
[M-H]- 1104.5807 317.5
[M+NH4]+ 1123.6218 309.7
[M+K]+ 1144.5512 301.8
[M+H-H2O]+ 1088.5853 286.3
[M+HCOO]- 1150.5862 308.5
[M+CH3COO]- 1164.6019 309.5
[M+Na-2H]- 1126.5627 364.8
[M]+ 1105.5875 339.7
[M]- 1105.5885 339.7
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.