CID 3034401

Ra vii

Structural Information

Molecular Formula
C41H50N6O9
SMILES
C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)C
InChI
InChI=1S/C41H50N6O9/c1-23-36(48)43-24(2)39(51)45(4)31(19-26-9-14-29(54-7)15-10-26)38(50)44-25(3)40(52)47(6)33-20-27-11-16-30(17-12-27)56-35-22-28(13-18-34(35)55-8)21-32(37(49)42-23)46(5)41(33)53/h9-18,22-25,31-33H,19-21H2,1-8H3,(H,42,49)(H,43,48)(H,44,50)/t23-,24+,25+,31+,32+,33+/m1/s1
InChIKey
MBQKTLYFUYNAPZ-FEZMQHRXSA-N
Compound name
(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

97
Patents

770.36395 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.37123 301.4
[M+Na]+ 793.35317 307.8
[M-H]- 769.35667 288.7
[M+NH4]+ 788.39777 298.1
[M+K]+ 809.32711 277.0
[M+H-H2O]+ 753.36121 273.6
[M+HCOO]- 815.36215 298.7
[M+CH3COO]- 829.37780 301.0
[M+Na-2H]- 791.33862 294.0
[M]+ 770.36340 308.2
[M]- 770.36450 308.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe