CID 15958532

(2s)-2-((2s)-2-{15-[n-(1-{n-[(1s)-1-(n-{(1s)-1-carbamoyl-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl}carbamoyl)-3-methylbutyl]carbamoyl}(1s,2s)-2-hydroxypropyl)carbamoyl]pentadecanoylamino}-4-methylthiobutanoylamino)-3-phenylpropanoic acid

Structural Information

Molecular Formula
C55H76I4N6O11S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC(=C(C(=C1)I)OC2=CC(=C(C(=C2)I)O)I)I)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C55H76I4N6O11S/c1-33(2)26-44(53(72)62-43(51(60)70)30-36-27-40(58)50(41(59)28-36)76-37-31-38(56)49(69)39(57)32-37)63-54(73)48(34(3)66)65-47(68)23-19-14-12-10-8-6-5-7-9-11-13-18-22-46(67)61-42(24-25-77-4)52(71)64-45(55(74)75)29-35-20-16-15-17-21-35/h15-17,20-21,27-28,31-34,42-45,48,66,69H,5-14,18-19,22-26,29-30H2,1-4H3,(H2,60,70)(H,61,67)(H,62,72)(H,63,73)(H,64,71)(H,65,68)(H,74,75)/t34?,42-,43-,44-,45-,48-/m0/s1
InChIKey
ZQOTUMRFKYOGGF-WHQKDPFPSA-N
Compound name
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1536.1472 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1537.1545 327.4
[M+Na]+ 1559.1364 328.2
[M-H]- 1535.1399 330.2
[M+NH4]+ 1554.1810 328.7
[M+K]+ 1575.1104 323.6
[M+H-H2O]+ 1519.1445 318.2
[M+HCOO]- 1581.1454 328.2
[M+CH3COO]- 1595.1611 328.5
[M+Na-2H]- 1557.1219 342.1
[M]+ 1536.1467 342.2
[M]- 1536.1477 342.2
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.