CID 15958530

(2s)-2-[[(2r)-2-[[16-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-1-[[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]methyl]-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-3-methylsulfonyl-propanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C54H74I4N6O13S
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](CS(=O)(=O)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C54H74I4N6O13S/c1-32(2)24-42(51(70)61-41(50(59)69)28-35-25-39(57)49(40(58)26-35)77-36-29-37(55)48(68)38(56)30-36)62-53(72)47(33(3)65)64-46(67)23-19-14-12-10-8-6-5-7-9-11-13-18-22-45(66)60-44(31-78(4,75)76)52(71)63-43(54(73)74)27-34-20-16-15-17-21-34/h15-17,20-21,25-26,29-30,32-33,41-44,47,65,68H,5-14,18-19,22-24,27-28,31H2,1-4H3,(H2,59,69)(H,60,66)(H,61,70)(H,62,72)(H,63,71)(H,64,67)(H,73,74)/t33?,41-,42-,43-,44-,47-/m0/s1
InChIKey
LHYZCNZBXWIPHZ-AGIXPGLJSA-N
Compound name
(2S)-2-[[(2R)-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-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1554.1213 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1555.1286 324.5
[M+Na]+ 1577.1105 325.1
[M-H]- 1553.1140 327.5
[M+NH4]+ 1572.1551 325.7
[M+K]+ 1593.0845 320.3
[M+H-H2O]+ 1537.1186 315.2
[M+HCOO]- 1599.1195 325.3
[M+CH3COO]- 1613.1352 325.7
[M+Na-2H]- 1575.0960 339.2
[M]+ 1554.1208 338.1
[M]- 1554.1218 338.1
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.