CID 471947

(2s)-n-[(1s,2r,3r,4s)-1-benzyl-4-[[(2s)-2-(3-decylsulfonylpropanoylamino)-3-methyl-butanoyl]amino]-2,3-dihydroxy-5-phenyl-pentyl]-2-(3-decylsulfonylpropanoylamino)-3-methyl-butanamide

Structural Information

Molecular Formula
C54H90N4O10S2
SMILES
CCCCCCCCCCS(=O)(=O)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)CCS(=O)(=O)CCCCCCCCCC)O)O
InChI
InChI=1S/C54H90N4O10S2/c1-7-9-11-13-15-17-19-27-35-69(65,66)37-33-47(59)57-49(41(3)4)53(63)55-45(39-43-29-23-21-24-30-43)51(61)52(62)46(40-44-31-25-22-26-32-44)56-54(64)50(42(5)6)58-48(60)34-38-70(67,68)36-28-20-18-16-14-12-10-8-2/h21-26,29-32,41-42,45-46,49-52,61-62H,7-20,27-28,33-40H2,1-6H3,(H,55,63)(H,56,64)(H,57,59)(H,58,60)/t45-,46-,49-,50-,51+,52+/m0/s1
InChIKey
GCSNGOPDEWQJNW-NRWXFTKISA-N
Compound name
(2S)-2-(3-decylsulfonylpropanoylamino)-N-[(2S,3R,4R,5S)-5-[[(2S)-2-(3-decylsulfonylpropanoylamino)-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1018.60986 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.6171 294.2
[M+Na]+ 1041.5991 303.5
[M-H]- 1017.6026 301.2
[M+NH4]+ 1036.6437 309.8
[M+K]+ 1057.5730 308.0
[M+H-H2O]+ 1001.6071 293.1
[M+HCOO]- 1063.6081 273.6
[M+CH3COO]- 1077.6237 332.8
[M+Na-2H]- 1039.5845 330.6
[M]+ 1018.6093 295.4
[M]- 1018.6104 295.4
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.