CID 502993

Phch2ch2co-n-me-val-ile-asp(dodecyloxy)-asp-leu-oh

Structural Information

Molecular Formula
C47H77N5O11
SMILES
CCCCCCCCCCCCOC(=O)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C47H77N5O11/c1-9-11-12-13-14-15-16-17-18-22-27-63-40(56)30-36(44(58)48-35(29-39(54)55)43(57)50-37(47(61)62)28-31(3)4)49-45(59)41(33(7)10-2)51-46(60)42(32(5)6)52(8)38(53)26-25-34-23-20-19-21-24-34/h19-21,23-24,31-33,35-37,41-42H,9-18,22,25-30H2,1-8H3,(H,48,58)(H,49,59)(H,50,57)(H,51,60)(H,54,55)(H,61,62)/t33-,35-,36-,37-,41-,42-/m0/s1
InChIKey
JKVGWAVHUVYJAO-PILDTYTGSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-dodecoxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

887.56195 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.56923 275.1
[M+Na]+ 910.55117 291.3
[M-H]- 886.55467 294.4
[M+NH4]+ 905.59577 299.0
[M+K]+ 926.52511 293.7
[M+H-H2O]+ 870.55921 279.9
[M+HCOO]- 932.56015 241.2
[M+CH3COO]- 946.57580 325.0
[M+Na-2H]- 908.53662 329.3
[M]+ 887.56140 271.7
[M]- 887.56250 271.7
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.