CID 495270

Isoelloramycin

Structural Information

Molecular Formula
C32H38O15
SMILES
CC1C(C(C(C(O1)OC2C(=CC(=O)C3(C2(C(=O)C4=C(C3=O)C(=C5C(=C(C(=CC5=C4)O)C(O)OC)C)O)O)OC)OC)OC)OC)OC
InChI
InChI=1S/C32H38O15/c1-12-19-14(10-16(33)20(12)29(38)44-7)9-15-21(22(19)35)27(37)32(45-8)18(34)11-17(40-3)28(31(32,39)26(15)36)47-30-25(43-6)24(42-5)23(41-4)13(2)46-30/h9-11,13,23-25,28-30,33,35,38-39H,1-8H3
InChIKey
AMLULILEADOQMM-UHFFFAOYSA-N
Compound name
4a,8,11-trihydroxy-9-[hydroxy(methoxy)methyl]-3,12a-dimethoxy-10-methyl-4-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-4H-tetracene-1,5,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.22107 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.22835 243.1
[M+Na]+ 685.21029 248.4
[M-H]- 661.21379 240.6
[M+NH4]+ 680.25489 244.7
[M+K]+ 701.18423 236.0
[M+H-H2O]+ 645.21833 233.6
[M+HCOO]- 707.21927 246.7
[M+CH3COO]- 721.23492 276.9
[M+Na-2H]- 683.19574 265.1
[M]+ 662.22052 252.3
[M]- 662.22162 252.3
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.