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
1
Annotation Hits

0
References

57
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 227.9
[M+Na]+ 593.21592 239.5
[M-H]- 569.21942 240.3
[M+NH4]+ 588.26052 244.0
[M+K]+ 609.18986 233.6
[M+H-H2O]+ 553.22396 220.6
[M+HCOO]- 615.22490 239.0
[M+CH3COO]- 629.24055 235.9
[M+Na-2H]- 591.20137 225.4
[M]+ 570.22615 236.9
[M]- 570.22725 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