CID 3012130

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

Structural Information

Molecular Formula
C48H72N6O12
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)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/C48H72N6O12/c1-31(2)27-36(44(60)52-39(48(65)66)29-34-23-25-35(56)26-24-34)51-46(62)43(32(3)55)54-42(59)22-18-13-11-9-7-5-4-6-8-10-12-17-21-41(58)50-37(30-40(49)57)45(61)53-38(47(63)64)28-33-19-15-14-16-20-33/h14-16,19-20,23-26,31-32,36-39,43,55-56H,4-13,17-18,21-22,27-30H2,1-3H3,(H2,49,57)(H,50,58)(H,51,62)(H,52,60)(H,53,61)(H,54,59)(H,63,64)(H,65,66)/t32?,36-,37-,38-,39-,43-/m0/s1
InChIKey
ULTGCENXDQOXDY-CSEVOGFDSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]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

1
References

0
Patents

924.5208 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.52808 297.5
[M+Na]+ 947.51002 295.5
[M-H]- 923.51352 303.4
[M+NH4]+ 942.55462 299.9
[M+K]+ 963.48396 289.1
[M+H-H2O]+ 907.51806 273.7
[M+HCOO]- 969.51900 299.8
[M+CH3COO]- 983.53465 328.7
[M+Na-2H]- 945.49547 335.6
[M]+ 924.52025 335.5
[M]- 924.52135 335.5
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.