CID 3001473

Schembl6449662

Structural Information

Molecular Formula
C42H58N8O8S2
SMILES
CC(C)[C@@H](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)NS(=O)(=O)N(C)CC3=CC=CC=N3)O)O)NS(=O)(=O)N(C)CC4=CC=CC=N4
InChI
InChI=1S/C42H58N8O8S2/c1-29(2)37(47-59(55,56)49(5)27-33-21-13-15-23-43-33)41(53)45-35(25-31-17-9-7-10-18-31)39(51)40(52)36(26-32-19-11-8-12-20-32)46-42(54)38(30(3)4)48-60(57,58)50(6)28-34-22-14-16-24-44-34/h7-24,29-30,35-40,47-48,51-52H,25-28H2,1-6H3,(H,45,53)(H,46,54)/t35-,36-,37-,38-,39-,40+/m0/s1
InChIKey
BFOOFWVAELCGMN-BYAJYZPISA-N
Compound name
(2S)-N-[(2S,3S,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)sulfamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)sulfamoyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

866.3819 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.38918 275.7
[M+Na]+ 889.37112 283.2
[M-H]- 865.37462 281.3
[M+NH4]+ 884.41572 281.5
[M+K]+ 905.34506 269.4
[M+H-H2O]+ 849.37916 253.0
[M+HCOO]- 911.38010 281.8
[M+CH3COO]- 925.39575 314.0
[M+Na-2H]- 887.35657 306.9
[M]+ 866.38135 331.5
[M]- 866.38245 331.5
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