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 310.9
[M+Na]+ 1031.5244 298.9
[M-H]- 1007.5279 315.7
[M+NH4]+ 1026.5690 309.5
[M+K]+ 1047.4984 305.6
[M+H-H2O]+ 991.53246 284.7
[M+HCOO]- 1053.5334 308.2
[M+CH3COO]- 1067.5491 309.4
[M+Na-2H]- 1029.5099 347.7
[M]+ 1008.5347 335.4
[M]- 1008.5357 335.4
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

patents stripe