CID 485286

Pam-tyr-glu-(2nal)-oh

Structural Information

Molecular Formula
C43H59N3O8
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=CC3=CC=CC=C3C=C2)C(=O)O
InChI
InChI=1S/C43H59N3O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-39(48)44-37(29-31-21-24-35(47)25-22-31)42(52)45-36(26-27-40(49)50)41(51)46-38(43(53)54)30-32-20-23-33-17-15-16-18-34(33)28-32/h15-18,20-25,28,36-38,47H,2-14,19,26-27,29-30H2,1H3,(H,44,48)(H,45,52)(H,46,51)(H,49,50)(H,53,54)/t36-,37-,38-/m0/s1
InChIKey
WNTZZGBFNCETLC-QXUSSCGESA-N
Compound name
(4S)-5-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]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

745.43024 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.43752 282.0
[M+Na]+ 768.41946 271.6
[M-H]- 744.42296 280.0
[M+NH4]+ 763.46406 256.1
[M+K]+ 784.39340 269.9
[M+H-H2O]+ 728.42750 270.0
[M+HCOO]- 790.42844 246.6
[M+CH3COO]- 804.44409 292.8
[M+Na-2H]- 766.40491 270.8
[M]+ 745.42969 284.9
[M]- 745.43079 284.9
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.