CID 485289

Pam-tyr-glu-(l-thyronine)-oh

Structural Information

Molecular Formula
C45H61N3O10
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)OC3=CC=C(C=C3)O)C(=O)O
InChI
InChI=1S/C45H61N3O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-41(51)46-39(30-32-16-20-34(49)21-17-32)44(55)47-38(28-29-42(52)53)43(54)48-40(45(56)57)31-33-18-24-36(25-19-33)58-37-26-22-35(50)23-27-37/h16-27,38-40,49-50H,2-15,28-31H2,1H3,(H,46,51)(H,47,55)(H,48,54)(H,52,53)(H,56,57)/t38-,39-,40-/m0/s1
InChIKey
KJUUEWVTDXYDBR-MXVPUGLGSA-N
Compound name
(4S)-5-[[(1S)-1-carboxy-2-[4-(4-hydroxyphenoxy)phenyl]ethyl]amino]-4-[[(2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

803.43567 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.44295 254.3
[M+Na]+ 826.42489 265.8
[M-H]- 802.42839 259.4
[M+NH4]+ 821.46949 260.3
[M+K]+ 842.39883 258.8
[M+H-H2O]+ 786.43293 277.0
[M+HCOO]- 848.43387 249.6
[M+CH3COO]- 862.44952 300.1
[M+Na-2H]- 824.41034 305.8
[M]+ 803.43512 308.9
[M]- 803.43622 308.9
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

No patent data available for this compound.