CID 90057057

Schembl15590180

Structural Information

Molecular Formula
C30H32N4O8
SMILES
C[C@@H]1[C@@H]([C@@H](NC(=O)[C@H]([C@H](OC(=O)C(OC1=O)CC2=CC=CC=C2)C)NC(=O)C3=C(C=CC=N3)O)CC4=CN=CC=C4)O
InChI
InChI=1S/C30H32N4O8/c1-17-26(36)21(14-20-10-6-12-31-16-20)33-27(37)24(34-28(38)25-22(35)11-7-13-32-25)18(2)41-30(40)23(42-29(17)39)15-19-8-4-3-5-9-19/h3-13,16-18,21,23-24,26,35-36H,14-15H2,1-2H3,(H,33,37)(H,34,38)/t17-,18-,21+,23?,24+,26+/m1/s1
InChIKey
SQSZKIJLJSYTLS-WZGBZFHWSA-N
Compound name
N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

576.222 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.22928 238.7
[M+Na]+ 599.21122 241.7
[M-H]- 575.21472 243.0
[M+NH4]+ 594.25582 229.4
[M+K]+ 615.18516 239.1
[M+H-H2O]+ 559.21926 228.8
[M+HCOO]- 621.22020 244.3
[M+CH3COO]- 635.23585 250.5
[M+Na-2H]- 597.19667 232.7
[M]+ 576.22145 233.4
[M]- 576.22255 233.4
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.