CID 462208

Peptide f85n

Structural Information

Molecular Formula
C46H64N8O16S
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)N
InChI
InChI=1S/C46H64N8O16S/c1-5-24(4)38(54-39(62)28(47)19-26-11-13-27(55)14-12-26)45(68)52-33(22-71)43(66)50-31(20-25-9-7-6-8-10-25)42(65)53-37(23(2)3)44(67)48-29(15-17-34(56)57)40(63)51-32(21-36(60)61)41(64)49-30(46(69)70)16-18-35(58)59/h6-14,23-24,28-33,37-38,55,71H,5,15-22,47H2,1-4H3,(H,48,67)(H,49,64)(H,50,66)(H,51,63)(H,52,68)(H,53,65)(H,54,62)(H,56,57)(H,58,59)(H,60,61)(H,69,70)/t24-,28-,29-,30-,31-,32-,33-,37-,38-/m0/s1
InChIKey
UQXWRFGTINDDRC-JJBSLJGHSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-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

1016.4161 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1017.4234 313.7
[M+Na]+ 1039.4053 307.9
[M-H]- 1015.4088 323.5
[M+NH4]+ 1034.4499 315.8
[M+K]+ 1055.3793 303.6
[M+H-H2O]+ 999.41336 288.8
[M+HCOO]- 1061.4143 315.0
[M+CH3COO]- 1075.4300 316.5
[M+Na-2H]- 1037.3908 355.9
[M]+ 1016.4156 353.4
[M]- 1016.4166 353.4
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.