CID 15958550

(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)-4-methylthiobutanoylamino]-3-phenylpropanoic acidc acid

Structural Information

Molecular Formula
C52H80N6O9S
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](CCSC)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)O
InChI
InChI=1S/C52H80N6O9S/c1-37(59)47(51(65)56-43(35-39-26-18-14-19-27-39)50(64)55-42(48(53)62)34-38-24-16-13-17-25-38)58-46(61)31-23-12-10-8-6-4-3-5-7-9-11-22-30-45(60)54-41(32-33-68-2)49(63)57-44(52(66)67)36-40-28-20-15-21-29-40/h13,15-17,20-21,24-25,28-29,37,39,41-44,47,59H,3-12,14,18-19,22-23,26-27,30-36H2,1-2H3,(H2,53,62)(H,54,60)(H,55,64)(H,56,65)(H,57,63)(H,58,61)(H,66,67)/t37?,41-,42-,43-,44-,47-/m0/s1
InChIKey
DKCKCUTXCGCOJT-YEACRZGKSA-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]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

964.57074 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.57802 308.8
[M+Na]+ 987.55996 310.2
[M-H]- 963.56346 313.8
[M+NH4]+ 982.60456 312.3
[M+K]+ 1003.5339 302.9
[M+H-H2O]+ 947.56800 285.1
[M+HCOO]- 1009.5689 312.0
[M+CH3COO]- 1023.5846 334.0
[M+Na-2H]- 985.54541 346.3
[M]+ 964.57019 353.3
[M]- 964.57129 353.3
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.