CID 3070096

Trioxacarcin a(sub 1)

Structural Information

Molecular Formula
C34H40O16
SMILES
CC1C(C(CC(O1)OC2CC(C(=O)C3=C(C4=C(C=C(C5=C4OC6(C7C5OC(C68CO8)(O7)C(OC)OC)O)C)C(=C23)OC)O)O)(C)O)OC(=O)C
InChI
InChI=1S/C34H40O16/c1-12-8-15-20(26-19(12)27-29-33(40,48-26)32(11-44-32)34(49-27,50-29)30(42-6)43-7)24(38)22-21(25(15)41-5)17(9-16(36)23(22)37)47-18-10-31(4,39)28(13(2)45-18)46-14(3)35/h8,13,16-18,27-30,36,38-40H,9-11H2,1-7H3
InChIKey
UVQUFAKGLOZQJM-UHFFFAOYSA-N
Compound name
[6-[19-(dimethoxymethyl)-10,13,17-trihydroxy-6-methoxy-3-methyl-11-oxospiro[16,20,22-trioxahexacyclo[17.2.1.02,15.05,14.07,12.017,21]docosa-2(15),3,5(14),6,12-pentaene-18,2'-oxirane]-8-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.2316 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.23888 238.4
[M+Na]+ 727.22082 241.8
[M-H]- 703.22432 237.8
[M+NH4]+ 722.26542 240.8
[M+K]+ 743.19476 242.1
[M+H-H2O]+ 687.22886 235.1
[M+HCOO]- 749.22980 242.7
[M+CH3COO]- 763.24545 246.4
[M+Na-2H]- 725.20627 256.1
[M]+ 704.23105 246.9
[M]- 704.23215 246.9
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.