CID 5487805

Pro-opiomelanocortin joining peptide(14-23)

Structural Information

Molecular Formula
C43H72N14O14
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C43H72N14O14/c1-21(2)33(44)40(69)51-23(5)36(65)55-34(22(3)4)41(70)49-19-29(58)52-25(12-14-31(60)61)37(66)54-26(13-15-32(62)63)42(71)57-18-8-10-27(57)38(67)50-20-30(59)56-17-7-11-28(56)39(68)53-24(35(45)64)9-6-16-48-43(46)47/h21-28,33-34H,6-20,44H2,1-5H3,(H2,45,64)(H,49,70)(H,50,67)(H,51,69)(H,52,58)(H,53,68)(H,54,66)(H,55,65)(H,60,61)(H,62,63)(H4,46,47,48)/t23-,24-,25-,26-,27-,28-,33-,34-/m0/s1
InChIKey
BDIVMSNLPYLUFI-FYNIJPSQSA-N
Compound name
(4S)-5-[[(2S)-1-[(2S)-2-[[2-[(2S)-2-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-4-carboxy-1-oxobutan-2-yl]amino]-4-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1008.5352 Da
Monoisotopic Mass

-6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.5425 308.7
[M+Na]+ 1031.5244 318.9
[M+NH4]+ 1026.5690 320.3
[M+K]+ 1047.4984 305.9
[M-H]- 1007.5279 314.8
[M+Na-2H]- 1029.5099 332.6
[M]+ 1008.5347 319.5
[M]- 1008.5357 319.5
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.