CID 485295

Pam-ser-(2nal)-asp-leu-oh

Structural Information

Molecular Formula
C42H64N4O9
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C42H64N4O9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-37(48)43-36(28-47)41(53)44-33(26-30-22-23-31-19-17-18-20-32(31)25-30)39(51)45-34(27-38(49)50)40(52)46-35(42(54)55)24-29(2)3/h17-20,22-23,25,29,33-36,47H,4-16,21,24,26-28H2,1-3H3,(H,43,48)(H,44,53)(H,45,51)(H,46,52)(H,49,50)(H,54,55)/t33-,34-,35-,36-/m0/s1
InChIKey
DTKHJKWQVKTBKK-ZYADHFCISA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-hydroxypropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

768.46735 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.47463 259.2
[M+Na]+ 791.45657 272.4
[M-H]- 767.46007 269.2
[M+NH4]+ 786.50117 269.5
[M+K]+ 807.43051 268.8
[M+H-H2O]+ 751.46461 260.5
[M+HCOO]- 813.46555 242.3
[M+CH3COO]- 827.48120 300.5
[M+Na-2H]- 789.44202 301.3
[M]+ 768.46680 249.9
[M]- 768.46790 249.9
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.