CID 3012169

(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-methylsulfonyl-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C49H76N6O11S
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](CCS(=O)(=O)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C49H76N6O11S/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(29-30-67(4,65)66)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
RWJOMIYZTNIHMD-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-methylsulfonylbutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

956.5293 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.53658 296.7
[M+Na]+ 979.51852 297.9
[M-H]- 955.52202 303.5
[M+NH4]+ 974.56312 300.5
[M+K]+ 995.49246 288.7
[M+H-H2O]+ 939.52656 274.0
[M+HCOO]- 1001.5275 300.5
[M+CH3COO]- 1015.5432 331.7
[M+Na-2H]- 977.50397 334.8
[M]+ 956.52875 340.9
[M]- 956.52985 340.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.