CID 15958571

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

Structural Information

Molecular Formula
C50H83N7O9
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)O
InChI
InChI=1S/C50H83N7O9/c1-34(2)29-39(47(62)56-40(30-35(3)4)48(63)55-38(46(52)61)31-36-23-17-15-18-24-36)53-44(59)27-21-13-11-9-7-5-6-8-10-12-14-22-28-45(60)54-41(33-43(51)58)49(64)57-42(50(65)66)32-37-25-19-16-20-26-37/h15,17-18,23-24,34-35,37-42H,5-14,16,19-22,25-33H2,1-4H3,(H2,51,58)(H2,52,61)(H,53,59)(H,54,60)(H,55,63)(H,56,62)(H,57,64)(H,65,66)/t38-,39-,40-,41-,42-/m0/s1
InChIKey
VANLUFSUDGRLJO-FDXDWZSASA-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]-4-methyl-1-oxopentan-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

925.62524 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.63252 302.9
[M+Na]+ 948.61446 300.3
[M-H]- 924.61796 307.6
[M+NH4]+ 943.65906 305.0
[M+K]+ 964.58840 295.1
[M+H-H2O]+ 908.62250 279.0
[M+HCOO]- 970.62344 304.8
[M+CH3COO]- 984.63909 336.8
[M+Na-2H]- 946.59991 343.1
[M]+ 925.62469 342.4
[M]- 925.62579 342.4
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.