CID 71748973

25521-31-7

Structural Information

Molecular Formula
C24H30N2O7
SMILES
CNCCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)/t19-,20-,21+,22-,24+/m0/s1
InChIKey
XJHAOJJEVSPMBA-QMDPOKHVSA-N
Compound name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[11-[3-(methylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-yl]oxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

458.2053 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.21258 211.6
[M+Na]+ 481.19452 219.0
[M+NH4]+ 476.23912 214.8
[M+K]+ 497.16846 216.2
[M-H]- 457.19802 213.7
[M+Na-2H]- 479.17997 210.8
[M]+ 458.20475 212.9
[M]- 458.20585 212.9
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

patents stripe