CID 5274685

Ala-dnal-arg-trp-gly-lys-phe-val-nh2

Structural Information

Molecular Formula
C55H74N14O8
SMILES
C[C@@H](C(=O)N[C@H](CC1=CC=CC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](C(C)C)C(=O)N)N
InChI
InChI=1S/C55H74N14O8/c1-32(2)47(48(58)71)69-54(77)43(27-34-15-5-4-6-16-34)67-51(74)41(23-11-12-25-56)64-46(70)31-63-50(73)44(29-37-30-62-40-22-10-9-21-39(37)40)68-52(75)42(24-14-26-61-55(59)60)65-53(76)45(66-49(72)33(3)57)28-36-19-13-18-35-17-7-8-20-38(35)36/h4-10,13,15-22,30,32-33,41-45,47,62H,11-12,14,23-29,31,56-57H2,1-3H3,(H2,58,71)(H,63,73)(H,64,70)(H,65,76)(H,66,72)(H,67,74)(H,68,75)(H,69,77)(H4,59,60,61)/t33-,41-,42-,43-,44-,45+,47-/m0/s1
InChIKey
ZPLSFGQSOGLGER-IEOJMWDFSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1058.5814 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1059.5887 315.8
[M+Na]+ 1081.5706 313.3
[M-H]- 1057.5741 322.1
[M+NH4]+ 1076.6152 318.8
[M+K]+ 1097.5446 316.0
[M+H-H2O]+ 1041.5787 289.7
[M+HCOO]- 1103.5796 317.5
[M+CH3COO]- 1117.5953 318.5
[M+Na-2H]- 1079.5561 358.3
[M]+ 1058.5809 364.1
[M]- 1058.5819 364.1
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.