CID 104937

Schembl1287888

Structural Information

Molecular Formula
C35H30N4O4
SMILES
C[C@]1([C@@H]([C@@H]2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)[C@]1(O2)C)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC
InChI
InChI=1S/C35H30N4O4/c1-34(42-4)30(37(3)32(41)19-12-6-5-7-13-19)33-38-23-16-10-8-14-20(23)26-27-22(18-36-31(27)40)25-21-15-9-11-17-24(21)39(29(25)28(26)38)35(34,2)43-33/h5-17,30,33H,18H2,1-4H3,(H,36,40)/t30-,33-,34-,35+/m1/s1
InChIKey
IIQIEMHSDLLZQA-QZPVEUDVSA-N
Compound name
N-[(15R,16S,17R,18S)-17-methoxy-17,18-dimethyl-5-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-16-yl]-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

570.2267 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.23398 229.0
[M+Na]+ 593.21592 241.1
[M+NH4]+ 588.26052 238.6
[M+K]+ 609.18986 238.1
[M-H]- 569.21942 233.5
[M+Na-2H]- 591.20137 229.3
[M]+ 570.22615 232.6
[M]- 570.22725 232.6
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