CID 9810941

N1,n5,n10,n14-tetra-trans-p-coumaroylspermine

Structural Information

Molecular Formula
C46H50N4O8
SMILES
C1=CC(=CC=C1/C=C/C(=O)NCCCN(C(=O)/C=C/C2=CC=C(C=C2)O)CCCCN(C(=O)/C=C/C3=CC=C(C=C3)O)CCCNC(=O)/C=C/C4=CC=C(C=C4)O)O
InChI
InChI=1S/C46H50N4O8/c51-39-17-5-35(6-18-39)13-25-43(55)47-29-3-33-49(45(57)27-15-37-9-21-41(53)22-10-37)31-1-2-32-50(46(58)28-16-38-11-23-42(54)24-12-38)34-4-30-48-44(56)26-14-36-7-19-40(52)20-8-36/h5-28,51-54H,1-4,29-34H2,(H,47,55)(H,48,56)/b25-13+,26-14+,27-15+,28-16+
InChIKey
KKJYIHSXTUGJLP-BRJCPHQQSA-N
Compound name
(E)-3-(4-hydroxyphenyl)-N-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

786.36285 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.37013 288.0
[M+Na]+ 809.35207 279.9
[M-H]- 785.35557 293.7
[M+NH4]+ 804.39667 277.6
[M+K]+ 825.32601 276.4
[M+H-H2O]+ 769.36011 273.2
[M+HCOO]- 831.36105 301.1
[M+CH3COO]- 845.37670 299.9
[M+Na-2H]- 807.33752 279.5
[M]+ 786.36230 288.2
[M]- 786.36340 288.2
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

patents stripe