CID 5277539

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

Structural Information

Molecular Formula
C44H65N7O10
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)N)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/C44H65N7O10/c1-3-30(2)40(43(57)48-34(41(46)55)27-32-23-25-33(26-24-32)51(60)61)50-39(54)22-18-13-11-9-7-5-4-6-8-10-12-17-21-38(53)47-35(29-37(45)52)42(56)49-36(44(58)59)28-31-19-15-14-16-20-31/h14-16,19-20,23-26,30,34-36,40H,3-13,17-18,21-22,27-29H2,1-2H3,(H2,45,52)(H2,46,55)(H,47,53)(H,48,57)(H,49,56)(H,50,54)(H,58,59)/t30?,34-,35-,36-,40-/m0/s1
InChIKey
DTCBLPZCSLSMEW-SKRWQOGJSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-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

851.4793 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.48658 278.1
[M+Na]+ 874.46852 278.2
[M-H]- 850.47202 284.5
[M+NH4]+ 869.51312 282.5
[M+K]+ 890.44246 272.9
[M+H-H2O]+ 834.47656 257.6
[M+HCOO]- 896.47750 282.9
[M+CH3COO]- 910.49315 311.1
[M+Na-2H]- 872.45397 324.1
[M]+ 851.47875 329.6
[M]- 851.47985 329.6
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.