CID 10100752

Raloxifene 6-glucuronide

Structural Information

Molecular Formula
C34H35NO10S
SMILES
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C6=CC=C(C=C6)O
InChI
InChI=1S/C34H35NO10S/c36-21-8-4-20(5-9-21)32-26(27(37)19-6-10-22(11-7-19)43-17-16-35-14-2-1-3-15-35)24-13-12-23(18-25(24)46-32)44-34-30(40)28(38)29(39)31(45-34)33(41)42/h4-13,18,28-31,34,36,38-40H,1-3,14-17H2,(H,41,42)/t28-,29-,30+,31-,34+/m0/s1
InChIKey
MZPMSLSINDGEPM-WKRHDJAJSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

34
Patents

649.1982 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.20548 242.2
[M+Na]+ 672.18742 241.6
[M-H]- 648.19092 250.4
[M+NH4]+ 667.23202 238.2
[M+K]+ 688.16136 240.2
[M+H-H2O]+ 632.19546 232.5
[M+HCOO]- 694.19640 242.4
[M+CH3COO]- 708.21205 244.1
[M+Na-2H]- 670.17287 235.6
[M]+ 649.19765 242.8
[M]- 649.19875 242.8
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

patents stripe