CID 10129683

Acetyl hexapeptide-1

Structural Information

Molecular Formula
C43H59N13O7
SMILES
CCCC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N)NC(=O)C
InChI
InChI=1S/C43H59N13O7/c1-4-5-15-32(52-26(3)57)39(60)51-25(2)38(59)55-36(21-29-23-47-24-50-29)42(63)56-35(19-27-12-7-6-8-13-27)41(62)53-33(17-11-18-48-43(45)46)40(61)54-34(37(44)58)20-28-22-49-31-16-10-9-14-30(28)31/h6-10,12-14,16,22-25,32-36,49H,4-5,11,15,17-21H2,1-3H3,(H2,44,58)(H,47,50)(H,51,60)(H,52,57)(H,53,62)(H,54,61)(H,55,59)(H,56,63)(H4,45,46,48)/t25-,32-,33-,34-,35+,36-/m0/s1
InChIKey
WPIQUSRULDNCKM-IFSWANACSA-N
Compound name
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

869.46606 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.47334 288.0
[M+Na]+ 892.45528 287.2
[M-H]- 868.45878 290.3
[M+NH4]+ 887.49988 290.5
[M+K]+ 908.42922 289.5
[M+H-H2O]+ 852.46332 262.5
[M+HCOO]- 914.46426 290.0
[M+CH3COO]- 928.47991 291.9
[M+Na-2H]- 890.44073 317.1
[M]+ 869.46551 333.9
[M]- 869.46661 333.9
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.