CID 485293

Pam-ser-tyr-glu-leu-oh

Structural Information

Molecular Formula
C39H64N4O10
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C39H64N4O10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(46)40-33(26-44)38(51)42-31(25-28-18-20-29(45)21-19-28)37(50)41-30(22-23-35(47)48)36(49)43-32(39(52)53)24-27(2)3/h18-21,27,30-33,44-45H,4-17,22-26H2,1-3H3,(H,40,46)(H,41,50)(H,42,51)(H,43,49)(H,47,48)(H,52,53)/t30-,31-,32-,33-/m0/s1
InChIKey
BMZLWHXMQJVBOW-YRCZKMHPSA-N
Compound name
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

748.4622 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.46948 258.3
[M+Na]+ 771.45142 268.7
[M-H]- 747.45492 268.5
[M+NH4]+ 766.49602 267.0
[M+K]+ 787.42536 266.9
[M+H-H2O]+ 731.45946 257.5
[M+HCOO]- 793.46040 235.9
[M+CH3COO]- 807.47605 294.4
[M+Na-2H]- 769.43687 245.4
[M]+ 748.46165 248.4
[M]- 748.46275 248.4
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.