CID 460035

Madura-n-methylanilino-lacton

Structural Information

Molecular Formula
C33H25NO9
SMILES
CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C5=C(C6=C(C=C5CC4)C(OC6=O)N(C)C7=CC=CC=C7)O)C(=C3C2=O)O)OC)O
InChI
InChI=1S/C33H25NO9/c1-13-19(35)12-17-22(26(13)36)30(40)25-24(27(17)37)29(39)21-16(31(25)42-3)10-9-14-11-18-23(28(38)20(14)21)33(41)43-32(18)34(2)15-7-5-4-6-8-15/h4-8,11-12,32,35-36,38-39H,9-10H2,1-3H3
InChIKey
LROLGLIFUSCRCF-UHFFFAOYSA-N
Compound name
6,8,13,16-tetrahydroxy-2-methoxy-7-methyl-20-(N-methylanilino)-19-oxahexacyclo[12.11.0.03,12.05,10.015,23.017,21]pentacosa-1(14),2,5,7,9,12,15,17(21),22-nonaene-4,11,18-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

579.15295 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.16023 234.5
[M+Na]+ 602.14217 241.6
[M-H]- 578.14567 242.9
[M+NH4]+ 597.18677 240.5
[M+K]+ 618.11611 240.3
[M+H-H2O]+ 562.15021 224.8
[M+HCOO]- 624.15115 241.0
[M+CH3COO]- 638.16680 240.1
[M+Na-2H]- 600.12762 232.3
[M]+ 579.15240 239.8
[M]- 579.15350 239.8
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.