CID 3070264

6-(o-hexyl-3-hydroxy-n-methyl-l-tyrosine)-5-(n-methyl-l-tyrosine)bouvardin hydrate (2:3)

Structural Information

Molecular Formula
C46H60N6O9
SMILES
CCCCCCOC1=C2C=C(CC3C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(CC4=CC=C(O2)C=C4)C(=O)N3C)C)C)CC5=CC=C(C=C5)OC)C)C)C)C=C1
InChI
InChI=1S/C46H60N6O9/c1-9-10-11-12-23-60-39-22-17-33-26-37-42(54)47-28(2)41(53)48-29(3)44(56)50(5)36(24-31-13-18-34(59-8)19-14-31)43(55)49-30(4)45(57)52(7)38(46(58)51(37)6)25-32-15-20-35(21-16-32)61-40(39)27-33/h13-22,27-30,36-38H,9-12,23-26H2,1-8H3,(H,47,54)(H,48,53)(H,49,55)
InChIKey
ZYNBEZFPTBICQP-UHFFFAOYSA-N
Compound name
24-hexoxy-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

0
References

0
Patents

840.4422 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.44948 290.4
[M+Na]+ 863.43142 295.2
[M+NH4]+ 858.47602 292.4
[M+K]+ 879.40536 297.4
[M-H]- 839.43492 288.8
[M+Na-2H]- 861.41687 298.0
[M]+ 840.44165 291.3
[M]- 840.44275 291.3
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.