CID 3063267

Milliamine a hcl

Structural Information

Molecular Formula
C45H49N3O10
SMILES
CC1CC2C(C2(C)C)C34C=C(C(C3(C(C(=CC1C4=O)COC(=O)C)O)O)OC(=O)C5=CC=CC=C5NC(=O)C6=C(C(=CC=C6)O)NC(=O)C7=CC=CC=C7N(C)C)C
InChI
InChI=1S/C45H49N3O10/c1-23-19-31-36(43(31,4)5)44-21-24(2)39(45(44,56)37(51)26(22-57-25(3)49)20-30(23)38(44)52)58-42(55)27-13-8-10-16-32(27)46-41(54)29-15-12-18-34(50)35(29)47-40(53)28-14-9-11-17-33(28)48(6)7/h8-18,20-21,23,30-31,36-37,39,50-51,56H,19,22H2,1-7H3,(H,46,54)(H,47,53)
InChIKey
DHQIDJSDWNSWDT-UHFFFAOYSA-N
Compound name
[7-(acetyloxymethyl)-5,6-dihydroxy-3,10,13,13-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.012,14]pentadeca-2,7-dienyl] 2-[[2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxybenzoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

791.3418 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.34908 263.9
[M+Na]+ 814.33102 265.6
[M+NH4]+ 809.37562 265.8
[M+K]+ 830.30496 267.0
[M-H]- 790.33452 262.1
[M+Na-2H]- 812.31647 275.4
[M]+ 791.34125 264.5
[M]- 791.34235 264.5
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.