CID 5278310

Nh2-ala-leu-trp-met-thr-leu-leu-lys-lys-nh2

Structural Information

Molecular Formula
C53H91N13O10S
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)O
InChI
InChI=1S/C53H91N13O10S/c1-29(2)24-40(62-46(69)32(7)56)50(73)64-43(27-34-28-58-36-17-11-10-16-35(34)36)52(75)61-39(20-23-77-9)48(71)66-44(33(8)67)53(76)65-42(26-31(5)6)51(74)63-41(25-30(3)4)49(72)60-38(19-13-15-22-55)47(70)59-37(45(57)68)18-12-14-21-54/h10-11,16-17,28-33,37-44,58,67H,12-15,18-27,54-56H2,1-9H3,(H2,57,68)(H,59,70)(H,60,72)(H,61,75)(H,62,69)(H,63,74)(H,64,73)(H,65,76)(H,66,71)/t32-,33+,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey
DYEPWDVAFYKKBP-HDLDSLSISA-N
Compound name
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1101.6732 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1102.6805 344.8
[M+Na]+ 1124.6624 338.9
[M-H]- 1100.6659 352.6
[M+NH4]+ 1119.7070 346.7
[M+K]+ 1140.6364 339.4
[M+H-H2O]+ 1084.6705 319.8
[M+HCOO]- 1146.6714 344.7
[M+CH3COO]- 1160.6871 345.1
[M+Na-2H]- 1122.6479 387.0
[M]+ 1101.6727 389.4
[M]- 1101.6737 389.4
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.