CID 71316174

Bvs8hx33lb

Structural Information

Molecular Formula
C21H22N2O8
SMILES
C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C21H22N2O8/c22-21(29)23-12-7-3-1-5-10(12)9-14(11-6-2-4-8-13(11)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h1-8,14-18,20,24-26H,9H2,(H2,22,29)(H,27,28)/t14?,15-,16-,17+,18-,20+/m0/s1
InChIKey
CMBFCYCIYDPVRG-SQBZNDFJSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

430.1376 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.14488 197.3
[M+Na]+ 453.12682 200.8
[M-H]- 429.13032 200.8
[M+NH4]+ 448.17142 202.6
[M+K]+ 469.10076 205.1
[M+H-H2O]+ 413.13486 189.8
[M+HCOO]- 475.13580 204.8
[M+CH3COO]- 489.15145 225.6
[M+Na-2H]- 451.11227 196.4
[M]+ 430.13705 192.3
[M]- 430.13815 192.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.