CID 15958533

(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)-3-cyclohexylpropanoic acid

Structural Information

Molecular Formula
C54H79I4N7O12
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](CC3CCCCC3)C(=O)O
InChI
InChI=1S/C54H79I4N7O12/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/h24-25,28-29,31-33,40-43,47,66,70H,4-23,26-27,30H2,1-3H3,(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
OHYWPMBRDFFBQO-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-cyclohexylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1525.1967 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1526.2040 325.3
[M+Na]+ 1548.1859 324.2
[M-H]- 1524.1894 327.5
[M+NH4]+ 1543.2305 325.7
[M+K]+ 1564.1599 321.2
[M+H-H2O]+ 1508.1940 315.5
[M+HCOO]- 1570.1949 325.3
[M+CH3COO]- 1584.2106 325.7
[M+Na-2H]- 1546.1714 340.8
[M]+ 1525.1962 336.1
[M]- 1525.1972 336.1
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.