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]+ 592.159576 228.5
[M+Na]+ 614.141518 229.3
[M-H]- 590.145024 230.8
[M+NH4]+ 609.186123 226.1
[M+K]+ 630.115458 229.6
[M+H-H2O]+ 574.149560 220.4
[M+HCOO]- 636.150501 231.1
[M+CH3COO]- 650.166151 252.4
[M+Na-2H]- 612.126966 245.7
[M]+ 591.15175142 234.5
[M]- 591.15284858 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.