CID 176485813

Atosiban impurity 51

Structural Information

Molecular Formula
C43H69N11O12S2
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N)NC(=O)[C@@H](CC2=CC=C(C=C2)OCC)NC(=O)CCS
InChI
InChI=1S/C43H69N11O12S2/c1-5-23(3)35(52-39(61)28(48-34(58)15-18-67)19-25-11-13-26(14-12-25)66-6-2)41(63)53-36(24(4)55)42(64)50-29(20-32(45)56)38(60)51-30(22-68)43(65)54-17-8-10-31(54)40(62)49-27(9-7-16-44)37(59)47-21-33(46)57/h11-14,23-24,27-31,35-36,55,67-68H,5-10,15-22,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,59)(H,48,58)(H,49,62)(H,50,64)(H,51,60)(H,52,61)(H,53,63)/t23-,24+,27-,28+,29-,30-,31-,35-,36-/m0/s1
InChIKey
JEIYHPNLJPFIAR-OBIMUBPZSA-N
Compound name
(2S)-N-[(2R)-1-[(2S)-2-[[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2R)-3-(4-ethoxyphenyl)-2-(3-sulfanylpropanoylamino)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

995.45685 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.46413 314.3
[M+Na]+ 1018.4461 311.4
[M-H]- 994.44957 321.3
[M+NH4]+ 1013.4907 317.2
[M+K]+ 1034.4200 310.5
[M+H-H2O]+ 978.45411 292.1
[M+HCOO]- 1040.4551 316.2
[M+CH3COO]- 1054.4707 317.5
[M+Na-2H]- 1016.4315 353.7
[M]+ 995.45630 359.5
[M]- 995.45740 359.5
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.