CID 513444

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

Structural Information

Molecular Formula
C44H60N4O9
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=C(C=C2)OC3=CC=C(C=C3)O)C(=O)O
InChI
InChI=1S/C44H60N4O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-41(52)46-37(28-31-16-20-33(49)21-17-31)42(53)47-38(30-40(45)51)43(54)48-39(44(55)56)29-32-18-24-35(25-19-32)57-36-26-22-34(50)23-27-36/h16-27,37-39,49-50H,2-15,28-30H2,1H3,(H2,45,51)(H,46,52)(H,47,53)(H,48,54)(H,55,56)/t37-,38-,39-/m0/s1
InChIKey
NVIBRMPNMIGQNP-IGMOWHQGSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.43604 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.44332 276.3
[M+Na]+ 811.42526 280.6
[M-H]- 787.42876 279.0
[M+NH4]+ 806.46986 255.1
[M+K]+ 827.39920 271.5
[M+H-H2O]+ 771.43330 254.6
[M+HCOO]- 833.43424 244.3
[M+CH3COO]- 847.44989 302.4
[M+Na-2H]- 809.41071 307.6
[M]+ 788.43549 311.3
[M]- 788.43659 311.3
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.