CID 126961211

Beta-anaerubin

Structural Information

Molecular Formula
C35H40N4O4
SMILES
CC1=C(NC=C1C=C)/C=C/2\C(=C(/C(=C\C3=C(C(=C(N3)CC4C(=C(C(=N4)C=C)C)C=C)C)CCC(=O)O)/N2)CCC(=O)O)C
InChI
InChI=1S/C35H40N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15,17-18,31,36,38-39H,1-3,11-14,16H2,4-7H3,(H,40,41)(H,42,43)/b29-15+,32-17+
InChIKey
JHTJQUVCSJWHQR-OABSBMLDSA-N
Compound name
3-[(2E,5E)-2-[[5-[[3,5-bis(ethenyl)-4-methyl-2H-pyrrol-2-yl]methyl]-3-(2-carboxyethyl)-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

580.30493 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.31221 245.1
[M+Na]+ 603.29415 251.5
[M-H]- 579.29765 250.7
[M+NH4]+ 598.33875 248.4
[M+K]+ 619.26809 241.1
[M+H-H2O]+ 563.30219 238.5
[M+HCOO]- 625.30313 256.9
[M+CH3COO]- 639.31878 252.3
[M+Na-2H]- 601.27960 226.8
[M]+ 580.30438 248.0
[M]- 580.30548 248.0
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.