CID 3070269

5-(n-methyl-l-tyrosine)bouvardin benzoate hydrate

Structural Information

Molecular Formula
C47H52N6O10
SMILES
CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)OC(=O)C5=CC=CC=C5)C)C)CC6=CC=C(C=C6)OC)C)C
InChI
InChI=1S/C47H52N6O10/c1-27-41(54)49-28(2)44(57)51(4)36(23-30-13-18-34(61-7)19-14-30)43(56)50-29(3)45(58)53(6)38-24-31-15-20-35(21-16-31)62-40-26-32(25-37(42(55)48-27)52(5)46(38)59)17-22-39(40)63-47(60)33-11-9-8-10-12-33/h8-22,26-29,36-38H,23-25H2,1-7H3,(H,48,55)(H,49,54)(H,50,56)
InChIKey
UJNACJCMUQMILW-UHFFFAOYSA-N
Compound name
[10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-24-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

860.3745 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.38178 307.5
[M+Na]+ 883.36372 314.7
[M-H]- 859.36722 296.8
[M+NH4]+ 878.40832 305.1
[M+K]+ 899.33766 283.4
[M+H-H2O]+ 843.37176 278.7
[M+HCOO]- 905.37270 305.6
[M+CH3COO]- 919.38835 307.6
[M+Na-2H]- 881.34917 301.7
[M]+ 860.37395 319.8
[M]- 860.37505 319.8
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.