CID 15958577

(2s)-2-[(2s)-2-(15-{n-[(1s)-1-(n-{(1s)-1-[n-((1s)-1-carbamoyl-2-phenylethyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-methylpropyl]carbamoyl}pentadecanoylamino)-3-carbamoylpropanoylamino]-3-cyclohexylpropanoic acid

Structural Information

Molecular Formula
C49H81N7O9
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)O
InChI
InChI=1S/C49H81N7O9/c1-33(2)29-38(46(61)53-37(45(51)60)30-35-23-17-15-18-24-35)54-48(63)44(34(3)4)56-43(59)28-22-14-12-10-8-6-5-7-9-11-13-21-27-42(58)52-39(32-41(50)57)47(62)55-40(49(64)65)31-36-25-19-16-20-26-36/h15,17-18,23-24,33-34,36-40,44H,5-14,16,19-22,25-32H2,1-4H3,(H2,50,57)(H2,51,60)(H,52,58)(H,53,61)(H,54,63)(H,55,62)(H,56,59)(H,64,65)/t37-,38-,39-,40-,44-/m0/s1
InChIKey
QWXLLEAZSYSYEG-CIXJDRLISA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-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

911.60956 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.61684 300.3
[M+Na]+ 934.59878 297.7
[M-H]- 910.60228 305.0
[M+NH4]+ 929.64338 302.4
[M+K]+ 950.57272 292.6
[M+H-H2O]+ 894.60682 276.4
[M+HCOO]- 956.60776 302.3
[M+CH3COO]- 970.62341 334.6
[M+Na-2H]- 932.58423 340.4
[M]+ 911.60901 339.8
[M]- 911.61011 339.8
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.