CID 15958579

(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-naphthylpropanoic acid

Structural Information

Molecular Formula
C53H77N7O9
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](CC2=CC=CC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C53H77N7O9/c1-35(2)31-42(50(65)57-41(49(55)64)32-37-23-16-15-17-24-37)58-52(67)48(36(3)4)60-47(63)30-19-14-12-10-8-6-5-7-9-11-13-18-29-46(62)56-43(34-45(54)61)51(66)59-44(53(68)69)33-39-27-22-26-38-25-20-21-28-40(38)39/h15-17,20-28,35-36,41-44,48H,5-14,18-19,29-34H2,1-4H3,(H2,54,61)(H2,55,64)(H,56,62)(H,57,65)(H,58,67)(H,59,66)(H,60,63)(H,68,69)/t41-,42-,43-,44-,48-/m0/s1
InChIKey
YLLWTWABMHXUDS-QOJVIMKCSA-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-naphthalen-1-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

955.57825 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.58553 307.3
[M+Na]+ 978.56747 307.1
[M-H]- 954.57097 313.7
[M+NH4]+ 973.61207 310.8
[M+K]+ 994.54141 300.3
[M+H-H2O]+ 938.57551 283.3
[M+HCOO]- 1000.5765 310.4
[M+CH3COO]- 1014.5921 342.2
[M+Na-2H]- 976.55292 347.0
[M]+ 955.57770 353.9
[M]- 955.57880 353.9
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.