CID 122197536

Somapacitan beco

Structural Information

Molecular Formula
C55H97N13O19S2
SMILES
C=C(CCCCCCCCCCCCCCCC1=NNN=N1)NS(=O)(=O)CCCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)N[C@@H](CCCCNC(=O)CSC[C@@H](C(=O)O)N)C(=O)N)C(=O)O)C(=O)O
InChI
InChI=1S/C55H97N13O19S2/c1-40(18-13-11-9-7-5-3-2-4-6-8-10-12-14-20-45-64-67-68-65-45)66-89(82,83)35-17-21-46(69)59-27-29-84-32-34-87-37-50(73)63-44(55(80)81)23-25-48(71)62-43(54(78)79)22-24-47(70)60-28-30-85-31-33-86-36-49(72)61-42(52(57)75)19-15-16-26-58-51(74)39-88-38-41(56)53(76)77/h41-44,66H,1-39,56H2,(H2,57,75)(H,58,74)(H,59,69)(H,60,70)(H,61,72)(H,62,71)(H,63,73)(H,76,77)(H,78,79)(H,80,81)(H,64,65,67,68)/t41-,42-,43-,44-/m0/s1
InChIKey
NAKSIOUBFDBTSW-ITMZJIMRSA-N
Compound name
(2S)-5-[2-[2-[2-[[(2S)-1-amino-6-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-[[(4S)-4-carboxy-4-[[2-[2-[2-[4-[17-(2H-tetrazol-5-yl)heptadec-1-en-2-ylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

20
References

167
Patents

1307.6465 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1308.6538 343.9
[M+Na]+ 1330.6357 354.5
[M+NH4]+ 1325.6803 353.8
[M+K]+ 1346.6097 340.2
[M-H]- 1306.6392 348.7
[M+Na-2H]- 1328.6212 368.8
[M]+ 1307.6460 353.3
[M]- 1307.6470 353.3
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