CID 3012121

(2s)-2-[[(2s)-4-amino-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]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C47H77N7O10
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](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C47H77N7O10/c1-31(2)28-35(45(61)54-42(43(49)59)34-24-18-15-19-25-34)51-46(62)41(32(3)55)53-40(58)27-21-13-11-9-7-5-4-6-8-10-12-20-26-39(57)50-36(30-38(48)56)44(60)52-37(47(63)64)29-33-22-16-14-17-23-33/h14,16-17,22-23,31-32,34-37,41-42,55H,4-13,15,18-21,24-30H2,1-3H3,(H2,48,56)(H2,49,59)(H,50,57)(H,51,62)(H,52,60)(H,53,58)(H,54,61)(H,63,64)/t32?,35-,36-,37-,41-,42-/m0/s1
InChIKey
SAHCXEFBTGSXSJ-ZURJTZQWSA-N
Compound name
(2S)-2-[[(2S)-4-amino-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]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

899.5732 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.58048 295.0
[M+Na]+ 922.56242 291.6
[M-H]- 898.56592 299.4
[M+NH4]+ 917.60702 296.8
[M+K]+ 938.53636 287.5
[M+H-H2O]+ 882.57046 271.0
[M+HCOO]- 944.57140 296.7
[M+CH3COO]- 958.58705 330.3
[M+Na-2H]- 920.54787 334.8
[M]+ 899.57265 332.3
[M]- 899.57375 332.3
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.