CID 487431

(2s)-2-[[(2s)-4-amino-2-[[15-[[(1s)-1-[[(1s)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-15-oxo-pentadecanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C43H64N6O8
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)CCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C43H64N6O8/c1-30(2)26-34(41(54)48-33(40(45)53)27-31-20-14-12-15-21-31)46-38(51)24-18-10-8-6-4-3-5-7-9-11-19-25-39(52)47-35(29-37(44)50)42(55)49-36(43(56)57)28-32-22-16-13-17-23-32/h12-17,20-23,30,33-36H,3-11,18-19,24-29H2,1-2H3,(H2,44,50)(H2,45,53)(H,46,51)(H,47,52)(H,48,54)(H,49,55)(H,56,57)/t33-,34-,35-,36-/m0/s1
InChIKey
ZLNQVSKUGGYOHZ-ZYADHFCISA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[15-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-15-oxopentadecanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

792.4786 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.48588 279.3
[M+Na]+ 815.46782 280.2
[M-H]- 791.47132 283.3
[M+NH4]+ 810.51242 258.4
[M+K]+ 831.44176 273.6
[M+H-H2O]+ 775.47586 256.8
[M+HCOO]- 837.47680 227.1
[M+CH3COO]- 851.49245 311.3
[M+Na-2H]- 813.45327 315.4
[M]+ 792.47805 320.2
[M]- 792.47915 320.2
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.