CID 15958551

(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-carbamoylpropanoylamino]-3-cyclohexylpropanoic acid

Structural Information

Molecular Formula
C51H83N7O10
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](CC(=O)N)C(=O)N[C@@H](CC3CCCCC3)C(=O)O)O
InChI
InChI=1S/C51H83N7O10/c1-35(59)46(50(66)56-40(32-37-25-17-13-18-26-37)48(64)55-39(47(53)63)31-36-23-15-12-16-24-36)58-45(62)30-22-11-9-7-5-3-2-4-6-8-10-21-29-44(61)54-41(34-43(52)60)49(65)57-42(51(67)68)33-38-27-19-14-20-28-38/h12,15-16,23-24,35,37-42,46,59H,2-11,13-14,17-22,25-34H2,1H3,(H2,52,60)(H2,53,63)(H,54,61)(H,55,64)(H,56,66)(H,57,65)(H,58,62)(H,67,68)/t35?,39-,40-,41-,42-,46-/m0/s1
InChIKey
BXJRYWLFNVONAH-UBPOBJPJSA-N
Compound name
(2S)-2-[[(2S)-4-amino-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]-4-oxobutanoyl]amino]-3-cyclohexylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

953.6201 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.62738 302.7
[M+Na]+ 976.60932 299.0
[M-H]- 952.61282 306.0
[M+NH4]+ 971.65392 303.9
[M+K]+ 992.58326 296.0
[M+H-H2O]+ 936.61736 277.4
[M+HCOO]- 998.61830 303.7
[M+CH3COO]- 1012.6340 338.0
[M+Na-2H]- 974.59477 342.3
[M]+ 953.61955 337.3
[M]- 953.62065 337.3
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.