CID 15958542

(2s)-2-[(2s)-2-(15-{n-[1-(n-{(1s)-1-[n-((1s)carbamoylcyclohexylmethyl)carbamoyl]-3-methylbutyl}carbamoyl)(1s,2s)-2-hydroxypropyl]carbamoyl}pentadecanoylamino)-4-methylthiobutanoylamino]-3-phenylpropanoic acid

Structural Information

Molecular Formula
C48H80N6O9S
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](CCSC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C48H80N6O9S/c1-33(2)31-38(46(60)54-43(44(49)58)36-25-19-16-20-26-36)51-47(61)42(34(3)55)53-41(57)28-22-14-12-10-8-6-5-7-9-11-13-21-27-40(56)50-37(29-30-64-4)45(59)52-39(48(62)63)32-35-23-17-15-18-24-35/h15,17-18,23-24,33-34,36-39,42-43,55H,5-14,16,19-22,25-32H2,1-4H3,(H2,49,58)(H,50,56)(H,51,61)(H,52,59)(H,53,57)(H,54,60)(H,62,63)/t34?,37-,38-,39-,42-,43-/m0/s1
InChIKey
ULOHGDYXARSBCD-SLNYRYEZSA-N
Compound name
(2S)-2-[[(2S)-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-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

916.57074 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.57802 299.3
[M+Na]+ 939.55996 299.4
[M-H]- 915.56346 304.1
[M+NH4]+ 934.60456 302.4
[M+K]+ 955.53390 292.5
[M+H-H2O]+ 899.56800 277.0
[M+HCOO]- 961.56894 302.3
[M+CH3COO]- 975.58459 328.1
[M+Na-2H]- 937.54541 337.8
[M]+ 916.57019 341.9
[M]- 916.57129 341.9
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.