CID 15958549

(2s)-2-[(2s)-2-(15-{n-[1-(n-{(1s)-1-[n-((1s)-1-carbamoyl-2-phenylethyl)carbamoyl]-2-cyclohexylethyl}carbamoyl)(1s,2s)-2-hydroxypropyl]carbamoyl}pentadecanoylamino)-3-(4-aminophenyl)propanoylamino]-3-phenylpropanoic acid

Structural Information

Molecular Formula
C56H81N7O9
SMILES
CC([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC3=CC=C(C=C3)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)O
InChI
InChI=1S/C56H81N7O9/c1-39(64)51(55(70)61-47(36-41-25-17-13-18-26-41)54(69)60-45(52(58)67)35-40-23-15-12-16-24-40)63-50(66)30-22-11-9-7-5-3-2-4-6-8-10-21-29-49(65)59-46(37-43-31-33-44(57)34-32-43)53(68)62-48(56(71)72)38-42-27-19-14-20-28-42/h12,14-16,19-20,23-24,27-28,31-34,39,41,45-48,51,64H,2-11,13,17-18,21-22,25-26,29-30,35-38,57H2,1H3,(H2,58,67)(H,59,65)(H,60,69)(H,61,70)(H,62,68)(H,63,66)(H,71,72)/t39?,45-,46-,47-,48-,51-/m0/s1
InChIKey
KUNXUWDQZOXPCQ-BZVUZEBFSA-N
Compound name
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-(4-aminophenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

995.60956 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.61684 312.4
[M+Na]+ 1018.5988 312.8
[M-H]- 994.60228 317.6
[M+NH4]+ 1013.6434 315.5
[M+K]+ 1034.5727 307.2
[M+H-H2O]+ 978.60682 286.4
[M+HCOO]- 1040.6078 315.1
[M+CH3COO]- 1054.6234 316.8
[M+Na-2H]- 1016.5842 351.6
[M]+ 995.60901 355.6
[M]- 995.61011 355.6
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.