CID 3012118

(2s)-2-[[(2s)-4-amino-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]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C54H73I4N7O12
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](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C54H73I4N7O12/c1-31(2)23-41(51(72)62-40(50(60)71)27-34-24-38(57)49(39(58)25-34)77-35-28-36(55)48(70)37(56)29-35)63-53(74)47(32(3)66)65-46(69)22-18-13-11-9-7-5-4-6-8-10-12-17-21-45(68)61-42(30-44(59)67)52(73)64-43(54(75)76)26-33-19-15-14-16-20-33/h14-16,19-20,24-25,28-29,31-32,40-43,47,66,70H,4-13,17-18,21-23,26-27,30H2,1-3H3,(H2,59,67)(H2,60,71)(H,61,68)(H,62,72)(H,63,74)(H,64,73)(H,65,69)(H,75,76)/t32?,40-,41-,42-,43-,47-/m0/s1
InChIKey
VQLAHQFGHXOLOR-WEWMBYBHSA-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]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1519.1497 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1520.1570 325.6
[M+Na]+ 1542.1389 325.1
[M-H]- 1518.1424 328.2
[M+NH4]+ 1537.1835 326.3
[M+K]+ 1558.1129 321.6
[M+H-H2O]+ 1502.1470 315.7
[M+HCOO]- 1564.1479 325.9
[M+CH3COO]- 1578.1636 326.2
[M+Na-2H]- 1540.1244 340.8
[M]+ 1519.1492 338.0
[M]- 1519.1502 338.0
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.