CID 10168444

Darexaban glucuronide

Structural Information

Molecular Formula
C33H38N4O10
SMILES
CN1CCCN(CC1)C2=CC=C(C=C2)C(=O)NC3=C(C=CC=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)NC(=O)C5=CC=C(C=C5)OC
InChI
InChI=1S/C33H38N4O10/c1-36-15-4-16-37(18-17-36)21-11-7-19(8-12-21)31(42)35-25-23(34-30(41)20-9-13-22(45-2)14-10-20)5-3-6-24(25)46-33-28(40)26(38)27(39)29(47-33)32(43)44/h3,5-14,26-29,33,38-40H,4,15-18H2,1-2H3,(H,34,41)(H,35,42)(H,43,44)/t26-,27-,28+,29-,33+/m0/s1
InChIKey
IOUMBCGOXOKZAE-CLIYFGAVSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-[(4-methoxybenzoyl)amino]-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenoxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

4
Patents

650.2588 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.26608 258.8
[M+Na]+ 673.24802 264.2
[M+NH4]+ 668.29262 257.6
[M+K]+ 689.22196 263.5
[M-H]- 649.25152 263.5
[M+Na-2H]- 671.23347 258.0
[M]+ 650.25825 260.2
[M]- 650.25935 260.2
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