CID 15958545

(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-cyclohexylpropanoic acid

Structural Information

Molecular Formula
C47H83N7O10
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](CC2CCCCC2)C(=O)O
InChI
InChI=1S/C47H83N7O10/c1-31(2)28-35(45(61)54-42(43(49)59)34-24-18-15-19-25-34)51-46(62)41(32(3)55)53-40(58)27-21-13-11-9-7-5-4-6-8-10-12-20-26-39(57)50-36(30-38(48)56)44(60)52-37(47(63)64)29-33-22-16-14-17-23-33/h31-37,41-42,55H,4-30H2,1-3H3,(H2,48,56)(H2,49,59)(H,50,57)(H,51,62)(H,52,60)(H,53,58)(H,54,61)(H,63,64)/t32?,35-,36-,37-,41-,42-/m0/s1
InChIKey
CVGRQRWHVSFKSN-ZURJTZQWSA-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-cyclohexylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

905.6201 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.62738 294.5
[M+Na]+ 928.60932 289.4
[M-H]- 904.61282 297.5
[M+NH4]+ 923.65392 295.3
[M+K]+ 944.58326 286.8
[M+H-H2O]+ 888.61736 270.5
[M+HCOO]- 950.61830 295.3
[M+CH3COO]- 964.63395 331.8
[M+Na-2H]- 926.59477 334.7
[M]+ 905.61955 327.0
[M]- 905.62065 327.0
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.