CID 15958531

(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}-3-(4-aminophenyl)propanoylamino)-3-phenylpropanoic acid

Structural Information

Molecular Formula
C59H77I4N7O11
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](CC3=CC=C(C=C3)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C59H77I4N7O11/c1-35(2)27-47(56(76)67-46(55(65)75)32-39-28-44(62)54(45(63)29-39)81-41-33-42(60)53(74)43(61)34-41)68-58(78)52(36(3)71)70-51(73)22-18-13-11-9-7-5-4-6-8-10-12-17-21-50(72)66-48(30-38-23-25-40(64)26-24-38)57(77)69-49(59(79)80)31-37-19-15-14-16-20-37/h14-16,19-20,23-26,28-29,33-36,46-49,52,71,74H,4-13,17-18,21-22,27,30-32,64H2,1-3H3,(H2,65,75)(H,66,72)(H,67,76)(H,68,78)(H,69,77)(H,70,73)(H,79,80)/t36?,46-,47-,48-,49-,52-/m0/s1
InChIKey
NROFUMMQSLGDSH-NKIATKJPSA-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]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1567.186 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1568.1933 328.9
[M+Na]+ 1590.1752 329.3
[M-H]- 1566.1787 331.8
[M+NH4]+ 1585.2198 330.0
[M+K]+ 1606.1492 325.4
[M+H-H2O]+ 1550.1833 318.9
[M+HCOO]- 1612.1842 329.5
[M+CH3COO]- 1626.1999 329.8
[M+Na-2H]- 1588.1607 344.2
[M]+ 1567.1855 342.9
[M]- 1567.1865 342.9
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.