CID 485285

Pam-try-glu-(bip)-oh

Structural Information

Molecular Formula
C45H61N3O8
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C45H61N3O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-41(50)46-39(31-34-23-27-37(49)28-24-34)44(54)47-38(29-30-42(51)52)43(53)48-40(45(55)56)32-33-21-25-36(26-22-33)35-18-15-14-16-19-35/h14-16,18-19,21-28,38-40,49H,2-13,17,20,29-32H2,1H3,(H,46,50)(H,47,54)(H,48,53)(H,51,52)(H,55,56)/t38-,39-,40-/m0/s1
InChIKey
BTDYRJOMAVVPKI-MXVPUGLGSA-N
Compound name
(4S)-5-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]amino]-4-[[(2S)-2-(hexadecanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

771.44586 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.45314 288.4
[M+Na]+ 794.43508 277.2
[M-H]- 770.43858 288.7
[M+NH4]+ 789.47968 256.6
[M+K]+ 810.40902 275.3
[M+H-H2O]+ 754.44312 275.1
[M+HCOO]- 816.44406 247.0
[M+CH3COO]- 830.45971 296.3
[M+Na-2H]- 792.42053 275.6
[M]+ 771.44531 290.6
[M]- 771.44641 290.6
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.