CID 443154

Sn-38 glucuronide

Structural Information

Molecular Formula
C28H28N2O11
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C28H28N2O11/c1-3-12-13-7-11(40-26-22(33)20(31)21(32)23(41-26)25(35)36)5-6-17(13)29-19-14(12)9-30-18(19)8-16-15(24(30)34)10-39-27(37)28(16,38)4-2/h5-8,20-23,26,31-33,38H,3-4,9-10H2,1-2H3,(H,35,36)/t20-,21-,22+,23-,26+,28-/m0/s1
InChIKey
SSJQVDUAKDRWTA-CAYKMONMSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

45
References

557
Patents

568.1693 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.17658 230.7
[M+Na]+ 591.15852 237.1
[M-H]- 567.16202 233.7
[M+NH4]+ 586.20312 233.3
[M+K]+ 607.13246 236.9
[M+H-H2O]+ 551.16656 221.9
[M+HCOO]- 613.16750 230.1
[M+CH3COO]- 627.18315 234.9
[M+Na-2H]- 589.14397 237.0
[M]+ 568.16875 235.9
[M]- 568.16985 235.9
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