CID 485294

Pam-ser-(pbzf)-glu-leu-oh

Structural Information

Molecular Formula
C45H66N4O11
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C45H66N4O11/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-22-38(51)46-37(30-50)42(55)49-40(32-23-25-34(26-24-32)60-45(59)33-20-17-16-18-21-33)43(56)47-35(27-28-39(52)53)41(54)48-36(44(57)58)29-31(2)3/h16-18,20-21,23-26,31,35-37,40,50H,4-15,19,22,27-30H2,1-3H3,(H,46,51)(H,47,56)(H,48,54)(H,49,55)(H,52,53)(H,57,58)/t35-,36-,37-,40-/m0/s1
InChIKey
COVWKHLOLMYWJL-HKSLQXHYSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-(4-benzoyloxyphenyl)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

838.47284 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.48012 281.0
[M+Na]+ 861.46206 278.6
[M-H]- 837.46556 277.5
[M+NH4]+ 856.50666 278.8
[M+K]+ 877.43600 272.5
[M+H-H2O]+ 821.47010 258.9
[M+HCOO]- 883.47104 246.4
[M+CH3COO]- 897.48669 309.9
[M+Na-2H]- 859.44751 314.2
[M]+ 838.47229 316.3
[M]- 838.47339 316.3
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.