CID 15958565

(2s)-2-[(2s)-2-(15-{n-[1-(n-{(1s)[n-((1s)-1-carbamoyl-2-phenylethyl)carbamoyl]cyclohexylmethyl}carbamoyl)(1s,2s)-2-hydroxypropyl]carbamoyl}pentadecanoylamino)-3-carbamoylpropanoylamino]-3-cyclohexylpropanoic acid

Structural Information

Molecular Formula
C50H81N7O10
SMILES
CC([C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3CCCCC3)C(=O)O)O
InChI
InChI=1S/C50H81N7O10/c1-34(58)44(48(64)57-45(37-27-19-14-20-28-37)49(65)54-38(46(52)62)31-35-23-15-12-16-24-35)56-43(61)30-22-11-9-7-5-3-2-4-6-8-10-21-29-42(60)53-39(33-41(51)59)47(63)55-40(50(66)67)32-36-25-17-13-18-26-36/h12,15-16,23-24,34,36-40,44-45,58H,2-11,13-14,17-22,25-33H2,1H3,(H2,51,59)(H2,52,62)(H,53,60)(H,54,65)(H,55,63)(H,56,61)(H,57,64)(H,66,67)/t34?,38-,39-,40-,44-,45-/m0/s1
InChIKey
HKEIQGITXSCNCX-MENXRFRTSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(1S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]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

939.6045 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.61178 300.1
[M+Na]+ 962.59372 296.3
[M-H]- 938.59722 303.4
[M+NH4]+ 957.63832 301.3
[M+K]+ 978.56766 293.5
[M+H-H2O]+ 922.60176 274.9
[M+HCOO]- 984.60270 301.2
[M+CH3COO]- 998.61835 335.7
[M+Na-2H]- 960.57917 339.6
[M]+ 939.60395 334.8
[M]- 939.60505 334.8
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.