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 252.4
[M+Na]+ 814.33102 250.8
[M-H]- 790.33452 250.5
[M+NH4]+ 809.37562 250.9
[M+K]+ 830.30496 227.3
[M+H-H2O]+ 774.33906 229.8
[M+HCOO]- 836.34000 252.4
[M+CH3COO]- 850.35565 255.4
[M+Na-2H]- 812.31647 268.8
[M]+ 791.34125 270.4
[M]- 791.34235 270.4
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.