CID 482177

Ns4a-derived peptide 66

Structural Information

Molecular Formula
C34H63N9O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)C
InChI
InChI=1S/C34H63N9O9/c1-10-20(8)28(34(52)40-25(17(2)3)29(36)47)43-33(51)27(19(6)7)42-32(50)26(18(4)5)41-31(49)23(16-44)39-24(46)15-37-30(48)22(38-21(9)45)13-11-12-14-35/h17-20,22-23,25-28,44H,10-16,35H2,1-9H3,(H2,36,47)(H,37,48)(H,38,45)(H,39,46)(H,40,52)(H,41,49)(H,42,50)(H,43,51)/t20-,22-,23-,25-,26-,27-,28-/m0/s1
InChIKey
LRJZGUGQPXVFII-CWAOJRDMSA-N
Compound name
(2S)-2-acetamido-6-amino-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

741.47485 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.48213 271.9
[M+Na]+ 764.46407 266.8
[M-H]- 740.46757 277.3
[M+NH4]+ 759.50867 273.9
[M+K]+ 780.43801 264.4
[M+H-H2O]+ 724.47211 251.0
[M+HCOO]- 786.47305 274.2
[M+CH3COO]- 800.48870 312.0
[M+Na-2H]- 762.44952 314.8
[M]+ 741.47430 312.3
[M]- 741.47540 312.3
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.