CID 15958573

(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-naphthylpropanoic acid

Structural Information

Molecular Formula
C54H79N7O9
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](CC2=CC=CC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C54H79N7O9/c1-36(2)31-43(51(66)60-44(32-37(3)4)52(67)59-42(50(56)65)33-38-23-16-15-17-24-38)57-48(63)29-18-13-11-9-7-5-6-8-10-12-14-19-30-49(64)58-45(35-47(55)62)53(68)61-46(54(69)70)34-40-27-22-26-39-25-20-21-28-41(39)40/h15-17,20-28,36-37,42-46H,5-14,18-19,29-35H2,1-4H3,(H2,55,62)(H2,56,65)(H,57,63)(H,58,64)(H,59,67)(H,60,66)(H,61,68)(H,69,70)/t42-,43-,44-,45-,46-/m0/s1
InChIKey
JMFCLFRXOOHTDF-BFCGHAHNSA-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-naphthalen-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

969.59393 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 970.60121 309.9
[M+Na]+ 992.58315 309.7
[M-H]- 968.58665 316.3
[M+NH4]+ 987.62775 313.4
[M+K]+ 1008.5571 302.7
[M+H-H2O]+ 952.59119 285.9
[M+HCOO]- 1014.5921 313.0
[M+CH3COO]- 1028.6078 344.4
[M+Na-2H]- 990.56860 349.7
[M]+ 969.59338 356.4
[M]- 969.59448 356.4
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.