CID 163311934

Jnxtwofulbdzar-upvqgacjsa-n

Structural Information

Molecular Formula
C29H27N5O8
SMILES
COC1=CC2=CC(=C1)OCC(=O)NCC3=C(C=C(C=C3)O[C@H]4CN(C[C@@H]4NC2=O)C(=O)C5=C6C=CC=NC6=NO5)OC
InChI
InChI=1S/C29H27N5O8/c1-38-19-8-17-9-20(10-19)40-15-25(35)31-12-16-5-6-18(11-23(16)39-2)41-24-14-34(13-22(24)32-28(17)36)29(37)26-21-4-3-7-30-27(21)33-42-26/h3-11,22,24H,12-15H2,1-2H3,(H,31,35)(H,32,36)/t22-,24-/m0/s1
InChIKey
JNXTWOFULBDZAR-UPVQGACJSA-N
Compound name
(3S,7S)-12,21-dimethoxy-5-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

573.186 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.19328 222.2
[M+Na]+ 596.17522 232.1
[M+NH4]+ 591.21982 225.4
[M+K]+ 612.14916 231.0
[M-H]- 572.17872 219.6
[M+Na-2H]- 594.16067 210.0
[M]+ 573.18545 222.3
[M]- 573.18655 222.3
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.