CID 513446

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

Structural Information

Molecular Formula
C49H68N4O12
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@@H](C)O)C(=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/C49H68N4O12/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-43(57)53-45(33(2)54)48(62)51-41(31-34-17-21-36(55)22-18-34)47(61)50-40(29-30-44(58)59)46(60)52-42(49(63)64)32-35-19-25-38(26-20-35)65-39-27-23-37(56)24-28-39/h17-28,33,40-42,45,54-56H,3-16,29-32H2,1-2H3,(H,50,61)(H,51,62)(H,52,60)(H,53,57)(H,58,59)(H,63,64)/t33-,40+,41+,42+,45+/m1/s1
InChIKey
DKZIKGYPDRONQD-YPCPIWAVSA-N
Compound name
(4S)-5-[[(1S)-1-carboxy-2-[4-(4-hydroxyphenoxy)phenyl]ethyl]amino]-4-[[(2S)-2-[[(2S,3R)-2-(hexadecanoylamino)-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

904.4834 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.49068 292.9
[M+Na]+ 927.47262 294.9
[M-H]- 903.47612 297.7
[M+NH4]+ 922.51722 296.0
[M+K]+ 943.44656 285.7
[M+H-H2O]+ 887.48066 269.9
[M+HCOO]- 949.48160 296.3
[M+CH3COO]- 963.49725 319.1
[M+Na-2H]- 925.45807 326.2
[M]+ 904.48285 328.7
[M]- 904.48395 328.7
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.