CID 15958535

(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-naphthylpropanoic acid

Structural Information

Molecular Formula
C58H75I4N7O12
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=CC4=CC=CC=C43)C(=O)O
InChI
InChI=1S/C58H75I4N7O12/c1-33(2)25-45(55(76)66-44(54(64)75)28-35-26-42(61)53(43(62)27-35)81-38-30-40(59)52(74)41(60)31-38)67-57(78)51(34(3)70)69-50(73)24-15-13-11-9-7-5-4-6-8-10-12-14-23-49(72)65-46(32-48(63)71)56(77)68-47(58(79)80)29-37-21-18-20-36-19-16-17-22-39(36)37/h16-22,26-27,30-31,33-34,44-47,51,70,74H,4-15,23-25,28-29,32H2,1-3H3,(H2,63,71)(H2,64,75)(H,65,72)(H,66,76)(H,67,78)(H,68,77)(H,69,73)(H,79,80)/t34?,44-,45-,46-,47-,51-/m0/s1
InChIKey
XEXAMTSEOZMPCM-OOBKTFPGSA-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-naphthalen-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1569.1653 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1570.1726 328.0
[M+Na]+ 1592.1545 327.8
[M-H]- 1568.1580 330.8
[M+NH4]+ 1587.1991 328.9
[M+K]+ 1608.1285 324.2
[M+H-H2O]+ 1552.1626 318.2
[M+HCOO]- 1614.1635 328.4
[M+CH3COO]- 1628.1792 328.7
[M+Na-2H]- 1590.1400 343.2
[M]+ 1569.1648 341.3
[M]- 1569.1658 341.3
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.