CID 513442

Pam-tyr-glu-thx

Structural Information

Molecular Formula
C45H57I4N3O10
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)I)OC3=CC(=C(C(=C3)I)O)I)I)C(=O)O
InChI
InChI=1S/C45H57I4N3O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-39(54)50-37(24-28-16-18-30(53)19-17-28)44(59)51-36(20-21-40(55)56)43(58)52-38(45(60)61)25-29-22-34(48)42(35(49)23-29)62-31-26-32(46)41(57)33(47)27-31/h16-19,22-23,26-27,36-38,53,57H,2-15,20-21,24-25H2,1H3,(H,50,54)(H,51,59)(H,52,58)(H,55,56)(H,60,61)/t36-,37-,38-/m0/s1
InChIKey
PMOUHHRVEPWHKT-QXUSSCGESA-N
Compound name
(4S)-5-[[(1S)-1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]-4-[[(2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1307.0223 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1308.0296 312.7
[M+Na]+ 1330.0115 314.4
[M-H]- 1306.0150 313.8
[M+NH4]+ 1325.0561 313.7
[M+K]+ 1345.9855 309.3
[M+H-H2O]+ 1290.0196 304.3
[M+HCOO]- 1352.0205 313.7
[M+CH3COO]- 1366.0362 282.9
[M+Na-2H]- 1327.9970 324.0
[M]+ 1307.0218 322.5
[M]- 1307.0228 322.5
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.