CID 107940

Phylloerythrin

Structural Information

Molecular Formula
C33H34N4O3
SMILES
CCC1=C(C2=CC3=NC(=C4CC(=C5C4=NC(=C5C)C=C6C(=C(C(=N6)C=C1N2)C)CC)O)C(=C3C)CCC(=O)O)C
InChI
InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h12-14,34,38H,7-11H2,1-6H3,(H,39,40)
InChIKey
MNBHFGISVAFDMQ-UHFFFAOYSA-N
Compound name
3-(11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

9
Patents

534.26306 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.27034 229.0
[M+Na]+ 557.25228 238.9
[M-H]- 533.25578 229.6
[M+NH4]+ 552.29688 242.1
[M+K]+ 573.22622 234.8
[M+H-H2O]+ 517.26032 230.8
[M+HCOO]- 579.26126 239.3
[M+CH3COO]- 593.27691 235.5
[M+Na-2H]- 555.23773 219.5
[M]+ 534.26251 241.6
[M]- 534.26361 241.6
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.