CID 6478503

(2s)-2-[[(e)-3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-n-[2-(3,4-dihydroxyphenyl)ethyl]-3-(3-tritylimidazol-4-yl)propanamide

Structural Information

Molecular Formula
C42H40N4O6
SMILES
C1C(C=CC(=C1O)O)/C=C/C(=O)N[C@@H](CC2=CN=CN2C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)NCCC6=CC(=C(C=C6)O)O
InChI
InChI=1S/C42H40N4O6/c47-36-19-16-29(24-38(36)49)18-21-40(51)45-35(41(52)44-23-22-30-17-20-37(48)39(50)25-30)26-34-27-43-28-46(34)42(31-10-4-1-5-11-31,32-12-6-2-7-13-32)33-14-8-3-9-15-33/h1-21,25,27-29,35,47-50H,22-24,26H2,(H,44,52)(H,45,51)/b21-18+/t29?,35-/m0/s1
InChIKey
SSOPCEMQFGLOLQ-PLIFLEBVSA-N
Compound name
(2S)-2-[[(E)-3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoyl]amino]-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(3-tritylimidazol-4-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.2948 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.30208 254.2
[M+Na]+ 719.28402 250.3
[M-H]- 695.28752 263.6
[M+NH4]+ 714.32862 245.8
[M+K]+ 735.25796 244.6
[M+H-H2O]+ 679.29206 240.4
[M+HCOO]- 741.29300 262.8
[M+CH3COO]- 755.30865 272.8
[M+Na-2H]- 717.26947 251.2
[M]+ 696.29425 249.3
[M]- 696.29535 249.3
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.