CID 118753136

M1dia86myq

Structural Information

Molecular Formula
C26H29N3O11S
SMILES
CN1C2=C(C=CC(=C2)OC)N=C1COC3=CC=C(C=C3)CC(C(=O)O)SC(=O)N[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C26H29N3O11S/c1-29-16-10-14(38-2)7-8-15(16)27-18(29)11-39-13-5-3-12(4-6-13)9-17(24(33)34)41-26(37)28-23-21(32)19(30)20(31)22(40-23)25(35)36/h3-8,10,17,19-23,30-32H,9,11H2,1-2H3,(H,28,37)(H,33,34)(H,35,36)/t17?,19-,20-,21+,22-,23+/m0/s1
InChIKey
DHROAGXRGJGULY-KXJSDLPRSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[1-carboxy-2-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]ethyl]sulfanylcarbonylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

591.1523 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.15958 232.5
[M+Na]+ 614.14152 238.1
[M+NH4]+ 609.18612 231.6
[M+K]+ 630.11546 239.4
[M-H]- 590.14502 232.3
[M+Na-2H]- 612.12697 230.7
[M]+ 591.15175 232.8
[M]- 591.15285 232.8
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.