CID 11980829

(2s)-2-[[(2s)-4-amino-2-[[16-[[(1s)-1-[[(1s)-2-amino-1-[(4-hydroxy-3-nitro-phenyl)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
C44H65N7O11
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC(=C(C=C1)O)[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/C44H65N7O11/c1-3-29(2)40(43(58)48-32(41(46)56)26-31-23-24-36(52)35(27-31)51(61)62)50-39(55)22-18-13-11-9-7-5-4-6-8-10-12-17-21-38(54)47-33(28-37(45)53)42(57)49-34(44(59)60)25-30-19-15-14-16-20-30/h14-16,19-20,23-24,27,29,32-34,40,52H,3-13,17-18,21-22,25-26,28H2,1-2H3,(H2,45,53)(H2,46,56)(H,47,54)(H,48,58)(H,49,57)(H,50,55)(H,59,60)/t29?,32-,33-,34-,40-/m0/s1
InChIKey
XUDIBWDMKKMALO-XOYOHYRGSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[16-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxy-3-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

867.4742 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.48148 279.8
[M+Na]+ 890.46342 279.4
[M-H]- 866.46692 286.2
[M+NH4]+ 885.50802 284.0
[M+K]+ 906.43736 274.5
[M+H-H2O]+ 850.47146 259.4
[M+HCOO]- 912.47240 284.3
[M+CH3COO]- 926.48805 312.7
[M+Na-2H]- 888.44887 326.1
[M]+ 867.47365 329.4
[M]- 867.47475 329.4
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.