CID 502996

Phch2ch2co-n-me-val-ile-asp[n(ch3)octyl]-asp-leu-oh

Structural Information

Molecular Formula
C44H72N6O10
SMILES
CCCCCCCCN(C)C(=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/C44H72N6O10/c1-10-12-13-14-15-19-24-49(8)36(52)26-32(40(55)45-33(27-37(53)54)41(56)47-34(44(59)60)25-28(3)4)46-42(57)38(30(7)11-2)48-43(58)39(29(5)6)50(9)35(51)23-22-31-20-17-16-18-21-31/h16-18,20-21,28-30,32-34,38-39H,10-15,19,22-27H2,1-9H3,(H,45,55)(H,46,57)(H,47,56)(H,48,58)(H,53,54)(H,59,60)/t30-,32-,33-,34-,38-,39-/m0/s1
InChIKey
FEYDKIASRXBTIP-CAOZQZIDSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-[methyl(octyl)amino]-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.531 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.53828 288.2
[M+Na]+ 867.52022 286.3
[M-H]- 843.52372 284.6
[M+NH4]+ 862.56482 287.2
[M+K]+ 883.49416 277.1
[M+H-H2O]+ 827.52826 266.2
[M+HCOO]- 889.52920 226.9
[M+CH3COO]- 903.54485 323.1
[M+Na-2H]- 865.50567 328.1
[M]+ 844.53045 333.1
[M]- 844.53155 333.1
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.