CID 462209

Peptide f81.5c

Structural Information

Molecular Formula
C55H73N9O17S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CC=CC=C3)N
InChI
InChI=1S/C55H73N9O17S/c1-5-30(4)46(64-51(76)38(26-33-16-18-34(65)19-17-33)59-47(72)35(56)24-31-12-8-6-9-13-31)54(79)62-41(28-82)52(77)60-39(25-32-14-10-7-11-15-32)50(75)63-45(29(2)3)53(78)57-36(20-22-42(66)67)48(73)61-40(27-44(70)71)49(74)58-37(55(80)81)21-23-43(68)69/h6-19,29-30,35-41,45-46,65,82H,5,20-28,56H2,1-4H3,(H,57,78)(H,58,74)(H,59,72)(H,60,77)(H,61,73)(H,62,79)(H,63,75)(H,64,76)(H,66,67)(H,68,69)(H,70,71)(H,80,81)/t30-,35-,36-,37-,38-,39-,40-,41-,45-,46-/m0/s1
InChIKey
YKWXIIXBYPMNSP-NBJQPUORSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1163.4845 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1164.4918 342.4
[M+Na]+ 1186.4737 335.9
[M-H]- 1162.4772 353.9
[M+NH4]+ 1181.5183 344.3
[M+K]+ 1202.4477 331.4
[M+H-H2O]+ 1146.4818 314.9
[M+HCOO]- 1208.4827 342.8
[M+CH3COO]- 1222.4984 343.3
[M+Na-2H]- 1184.4592 385.7
[M]+ 1163.4840 381.7
[M]- 1163.4850 381.7
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.