CID 489740

Bdbm699

Structural Information

Molecular Formula
C30H36N2O6S2
SMILES
C=CCS[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@@H]1[C@@H](CC2=CC=CC=C12)O)SCC=C)O)O)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O
InChI
InChI=1S/C30H36N2O6S2/c1-3-13-39-27(29(37)31-23-19-11-7-5-9-17(19)15-21(23)33)25(35)26(36)28(40-14-4-2)30(38)32-24-20-12-8-6-10-18(20)16-22(24)34/h3-12,21-28,33-36H,1-2,13-16H2,(H,31,37)(H,32,38)/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKey
KCNUMUHYFUJGAS-YNMRTIPJSA-N
Compound name
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2,5-bis(prop-2-enylsulfanyl)hexanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.2015 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.20878 232.6
[M+Na]+ 607.19072 229.5
[M-H]- 583.19422 232.5
[M+NH4]+ 602.23532 237.8
[M+K]+ 623.16466 224.7
[M+H-H2O]+ 567.19876 228.7
[M+HCOO]- 629.19970 231.2
[M+CH3COO]- 643.21535 252.3
[M+Na-2H]- 605.17617 225.7
[M]+ 584.20095 233.3
[M]- 584.20205 233.3
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

No patent data available for this compound.