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 228.5
[M+Na]+ 614.14152 229.3
[M-H]- 590.14502 230.8
[M+NH4]+ 609.18612 226.1
[M+K]+ 630.11546 229.6
[M+H-H2O]+ 574.14956 220.4
[M+HCOO]- 636.15050 231.1
[M+CH3COO]- 650.16615 252.4
[M+Na-2H]- 612.12697 245.7
[M]+ 591.15175 234.5
[M]- 591.15285 234.5
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

No patent data available for this compound.