CID 3012164

(2s)-2-[[(2s)-2-[[16-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C49H76N6O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C49H76N6O9S/c1-34(2)31-40(47(61)52-39(45(50)59)32-36-23-17-15-18-24-36)53-48(62)44(35(3)56)55-43(58)28-22-14-12-10-8-6-5-7-9-11-13-21-27-42(57)51-38(29-30-65-4)46(60)54-41(49(63)64)33-37-25-19-16-20-26-37/h15-20,23-26,34-35,38-41,44,56H,5-14,21-22,27-33H2,1-4H3,(H2,50,59)(H,51,57)(H,52,61)(H,53,62)(H,54,60)(H,55,58)(H,63,64)/t35?,38-,39-,40-,41-,44-/m0/s1
InChIKey
PAZMCIVZKGFBCX-JOBIOVRYSA-N
Compound name
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-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

2
References

0
Patents

924.5394 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.54668 302.6
[M+Na]+ 947.52862 304.5
[M-H]- 923.53212 308.8
[M+NH4]+ 942.57322 306.7
[M+K]+ 963.50256 295.9
[M+H-H2O]+ 907.53666 280.2
[M+HCOO]- 969.53760 306.5
[M+CH3COO]- 983.55325 328.8
[M+Na-2H]- 945.51407 340.6
[M]+ 924.53885 349.8
[M]- 924.53995 349.8
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.