CID 15958534

(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-carbamoylpropanoylamino)-4-phenylbutanoic acid

Structural Information

Molecular Formula
C55H75I4N7O12
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](CC(=O)N)C(=O)N[C@@H](CCC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C55H75I4N7O12/c1-32(2)25-43(52(73)64-42(51(61)72)28-35-26-39(58)50(40(59)27-35)78-36-29-37(56)49(71)38(57)30-36)65-54(75)48(33(3)67)66-47(70)22-18-13-11-9-7-5-4-6-8-10-12-17-21-46(69)62-44(31-45(60)68)53(74)63-41(55(76)77)24-23-34-19-15-14-16-20-34/h14-16,19-20,26-27,29-30,32-33,41-44,48,67,71H,4-13,17-18,21-25,28,31H2,1-3H3,(H2,60,68)(H2,61,72)(H,62,69)(H,63,74)(H,64,73)(H,65,75)(H,66,70)(H,76,77)/t33?,41-,42-,43-,44-,48-/m0/s1
InChIKey
MYAOYRAVUPPUQF-YRGQCWMPSA-N
Compound name
(2S)-2-[[(2S)-4-amino-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-oxobutanoyl]amino]-4-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1533.1653 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1534.1726 326.5
[M+Na]+ 1556.1545 326.0
[M-H]- 1532.1580 329.1
[M+NH4]+ 1551.1991 327.2
[M+K]+ 1572.1285 322.4
[M+H-H2O]+ 1516.1626 316.6
[M+HCOO]- 1578.1635 326.8
[M+CH3COO]- 1592.1792 327.1
[M+Na-2H]- 1554.1400 341.7
[M]+ 1533.1648 338.9
[M]- 1533.1658 338.9
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.