CID 129894493

Somapacitan

Structural Information

Molecular Formula
C54H95N13O20S2
SMILES
C(CCCCCCCC1=NNN=N1)CCCCCCCC(=O)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/C54H95N13O20S2/c55-39(52(76)77)37-88-38-50(74)57-25-15-14-17-40(51(56)75)60-48(72)35-86-32-30-85-29-27-59-45(69)23-21-41(53(78)79)61-46(70)24-22-42(54(80)81)62-49(73)36-87-33-31-84-28-26-58-44(68)20-16-34-89(82,83)65-47(71)19-13-11-9-7-5-3-1-2-4-6-8-10-12-18-43-63-66-67-64-43/h39-42H,1-38,55H2,(H2,56,75)(H,57,74)(H,58,68)(H,59,69)(H,60,72)(H,61,70)(H,62,73)(H,65,71)(H,76,77)(H,78,79)(H,80,81)(H,63,64,66,67)/t39-,40-,41-,42-/m0/s1
InChIKey
VTUYEWRWJTWXPQ-IWWWZYECSA-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-[16-(2H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

20
References

0
Patents

1309.6257 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1310.6330 338.5
[M+Na]+ 1332.6149 330.5
[M-H]- 1308.6184 338.0
[M+NH4]+ 1327.6595 335.9
[M+K]+ 1348.5889 326.4
[M+H-H2O]+ 1292.6230 314.7
[M+HCOO]- 1354.6239 334.5
[M+CH3COO]- 1368.6396 335.3
[M+Na-2H]- 1330.6004 365.7
[M]+ 1309.6252 354.4
[M]- 1309.6262 354.4
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

No patent data available for this compound.