CID 11679660

Peptide antigen sura1.t

Structural Information

Molecular Formula
C50H73N9O16
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N)O
InChI
InChI=1S/C50H73N9O16/c1-26(2)21-35(44(68)52-25-38(62)53-33(17-19-39(63)64)45(69)57-37(50(74)75)24-31-15-11-8-12-16-31)56-49(73)42(29(6)61)59-47(71)36(22-27(3)4)55-46(70)34(18-20-40(65)66)54-48(72)41(28(5)60)58-43(67)32(51)23-30-13-9-7-10-14-30/h7-16,26-29,32-37,41-42,60-61H,17-25,51H2,1-6H3,(H,52,68)(H,53,62)(H,54,72)(H,55,70)(H,56,73)(H,57,69)(H,58,67)(H,59,71)(H,63,64)(H,65,66)(H,74,75)/t28-,29-,32+,33+,34+,35+,36+,37+,41+,42+/m1/s1
InChIKey
OYRXASXUWUKMQN-CUSGSBCMSA-N
Compound name
(4S)-4-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-phenylethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1055.5176 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.5249 321.4
[M+Na]+ 1078.5068 312.3
[M-H]- 1054.5103 331.1
[M+NH4]+ 1073.5514 322.1
[M+K]+ 1094.4808 309.7
[M+H-H2O]+ 1038.5149 294.2
[M+HCOO]- 1100.5158 321.1
[M+CH3COO]- 1114.5315 322.2
[M+Na-2H]- 1076.4923 364.7
[M]+ 1055.5171 355.0
[M]- 1055.5181 355.0
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.