CID 513445

Apam-tyr-glu-thx

Structural Information

Molecular Formula
C45H58I4N4O10
SMILES
CCCCCCCCCCCCCCC(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)I)OC3=CC(=C(C(=C3)I)O)I)I)C(=O)O)N
InChI
InChI=1S/C45H58I4N4O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-35(50)42(58)52-37(23-27-15-17-29(54)18-16-27)44(60)51-36(19-20-39(55)56)43(59)53-38(45(61)62)24-28-21-33(48)41(34(49)22-28)63-30-25-31(46)40(57)32(47)26-30/h15-18,21-22,25-26,35-38,54,57H,2-14,19-20,23-24,50H2,1H3,(H,51,60)(H,52,58)(H,53,59)(H,55,56)(H,61,62)/t35?,36-,37-,38-/m0/s1
InChIKey
MMRBQXDFYOJRLY-MYHQZBQWSA-N
Compound name
(4S)-4-[[(2S)-2-(2-aminohexadecanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(1S)-1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1322.0332 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1323.0405 313.7
[M+Na]+ 1345.0224 315.1
[M-H]- 1321.0259 315.0
[M+NH4]+ 1340.0670 314.7
[M+K]+ 1360.9964 310.6
[M+H-H2O]+ 1305.0305 305.1
[M+HCOO]- 1367.0314 314.7
[M+CH3COO]- 1381.0471 285.1
[M+Na-2H]- 1343.0079 326.0
[M]+ 1322.0327 324.4
[M]- 1322.0337 324.4
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.