CID 15958543

(2s)-2-[[(2r)-2-[[16-[[(1s)-1-[[(1s)-1-[[(1s)-2-amino-1-cyclohexyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-hydroxy-propyl]amino]-16-oxo-hexadecanoyl]amino]-3-methylsulfonyl-propanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C47H78N6O11S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CS(=O)(=O)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C47H78N6O11S/c1-32(2)29-36(44(58)53-42(43(48)57)35-25-19-16-20-26-35)50-46(60)41(33(3)54)52-40(56)28-22-14-12-10-8-6-5-7-9-11-13-21-27-39(55)49-38(31-65(4,63)64)45(59)51-37(47(61)62)30-34-23-17-15-18-24-34/h15,17-18,23-24,32-33,35-38,41-42,54H,5-14,16,19-22,25-31H2,1-4H3,(H2,48,57)(H,49,55)(H,50,60)(H,51,59)(H,52,56)(H,53,58)(H,61,62)/t33?,36-,37-,38-,41-,42-/m0/s1
InChIKey
OJIZWQOERPITGM-OTPQKPRJSA-N
Compound name
(2S)-2-[[(2R)-2-[[16-[[(2S)-1-[[(2S)-1-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylsulfonylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

934.5449 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.55218 290.8
[M+Na]+ 957.53412 290.2
[M-H]- 933.53762 296.1
[M+NH4]+ 952.57872 293.6
[M+K]+ 973.50806 282.8
[M+H-H2O]+ 917.54216 268.1
[M+HCOO]- 979.54310 293.7
[M+CH3COO]- 993.55875 328.9
[M+Na-2H]- 955.51957 329.2
[M]+ 934.54435 330.4
[M]- 934.54545 330.4
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.