CID 476678

Amyloid |a-protein (16-22)

Structural Information

Molecular Formula
C43H64N8O10
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C43H64N8O10/c1-25(2)22-32(48-38(55)30(45)18-12-13-21-44)41(58)51-36(26(3)4)42(59)50-34(24-29-16-10-7-11-17-29)40(57)49-33(23-28-14-8-6-9-15-28)39(56)46-27(5)37(54)47-31(43(60)61)19-20-35(52)53/h6-11,14-17,25-27,30-34,36H,12-13,18-24,44-45H2,1-5H3,(H,46,56)(H,47,54)(H,48,55)(H,49,57)(H,50,59)(H,51,58)(H,52,53)(H,60,61)/t27-,30-,31-,32-,33-,34-,36-/m0/s1
InChIKey
GUFKZTLOCPEOGU-GYQIDMAWSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

48
Patents

852.47455 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.48183 290.3
[M+Na]+ 875.46377 287.6
[M-H]- 851.46727 297.2
[M+NH4]+ 870.50837 293.2
[M+K]+ 891.43771 283.4
[M+H-H2O]+ 835.47181 266.1
[M+HCOO]- 897.47275 293.1
[M+CH3COO]- 911.48840 295.2
[M+Na-2H]- 873.44922 331.8
[M]+ 852.47400 334.9
[M]- 852.47510 334.9
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

patents stripe