CID 15958547

(2s)-2-[(2s)-2-(15-{n-[1-(n-{(1s)-1-[n-((1s)carbamoylcyclohexylmethyl)carbamoyl]-3-methylbutyl}carbamoyl)(1s,2s)-2-hydroxypropyl]carbamoyl}pentadecanoylamino)-3-carbamoylpropanoylamino]-3-naphthylpropanoic acid

Structural Information

Molecular Formula
C51H79N7O10
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C1CCCCC1)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](CC2=CC=CC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C51H79N7O10/c1-33(2)30-39(49(65)58-46(47(53)63)36-23-15-14-16-24-36)55-50(66)45(34(3)59)57-44(62)29-18-13-11-9-7-5-4-6-8-10-12-17-28-43(61)54-40(32-42(52)60)48(64)56-41(51(67)68)31-37-26-21-25-35-22-19-20-27-38(35)37/h19-22,25-27,33-34,36,39-41,45-46,59H,4-18,23-24,28-32H2,1-3H3,(H2,52,60)(H2,53,63)(H,54,61)(H,55,66)(H,56,64)(H,57,62)(H,58,65)(H,67,68)/t34?,39-,40-,41-,45-,46-/m0/s1
InChIKey
NPVWDRWSMIDMBZ-UFORQUHPSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]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

949.58887 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.59615 302.5
[M+Na]+ 972.57809 299.8
[M-H]- 948.58159 307.3
[M+NH4]+ 967.62269 304.7
[M+K]+ 988.55203 295.6
[M+H-H2O]+ 932.58613 278.4
[M+HCOO]- 994.58707 304.5
[M+CH3COO]- 1008.6027 340.0
[M+Na-2H]- 970.56354 342.4
[M]+ 949.58832 342.3
[M]- 949.58942 342.3
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.