CID 3070268

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

Structural Information

Molecular Formula
C46H58N6O10
SMILES
CCCCCC(=O)OC1=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/C46H58N6O10/c1-9-10-11-12-40(53)62-38-22-17-32-25-36-42(55)47-27(2)41(54)48-28(3)44(57)50(5)35(23-30-13-18-33(60-8)19-14-30)43(56)49-29(4)45(58)52(7)37(46(59)51(36)6)24-31-15-20-34(21-16-31)61-39(38)26-32/h13-22,26-29,35-37H,9-12,23-25H2,1-8H3,(H,47,55)(H,48,54)(H,49,56)
InChIKey
NTCNEPWCHAMVJM-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] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

854.42145 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.42873 312.2
[M+Na]+ 877.41067 318.3
[M-H]- 853.41417 300.3
[M+NH4]+ 872.45527 308.9
[M+K]+ 893.38461 286.7
[M+H-H2O]+ 837.41871 283.9
[M+HCOO]- 899.41965 309.4
[M+CH3COO]- 913.43530 311.3
[M+Na-2H]- 875.39612 305.8
[M]+ 854.42090 320.4
[M]- 854.42200 320.4
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.