CID 104937

Dtxsid40923522

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
2
Annotation Hits

0
References

52
Patents

570.2267 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.233976 227.9
[M+Na]+ 593.215918 239.5
[M-H]- 569.219424 240.3
[M+NH4]+ 588.260523 244.0
[M+K]+ 609.189858 233.6
[M+H-H2O]+ 553.223960 220.6
[M+HCOO]- 615.224901 239.0
[M+CH3COO]- 629.240551 235.9
[M+Na-2H]- 591.201366 225.4
[M]+ 570.22615142 236.9
[M]- 570.22724858 236.9
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