CID 86289508

8-demethyl-8-(2,3,4-o-trimethyl-alpha-l-rhamnosyl)tetracenomycin c

Structural Information

Molecular Formula
C31H34O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)O)OC)OC)OC
InChI
InChI=1S/C31H34O15/c1-11-18-13(9-15(19(11)28(37)44-7)46-29-24(43-6)23(42-5)22(41-4)12(2)45-29)8-14-20(21(18)33)27(36)30(38)17(32)10-16(40-3)26(35)31(30,39)25(14)34/h8-10,12,22-24,26,29,33,35,38-39H,1-7H3/t12-,22-,23+,24+,26+,29-,30+,31+/m0/s1
InChIKey
GDMKCWSZMAFALT-WNSZSYCKSA-N
Compound name
methyl (6aR,7S,10aR)-6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-3-[(2S,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-7H-tetracene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

646.18976 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.19704 239.0
[M+Na]+ 669.17898 244.1
[M-H]- 645.18248 236.5
[M+NH4]+ 664.22358 240.6
[M+K]+ 685.15292 231.8
[M+H-H2O]+ 629.18702 229.4
[M+HCOO]- 691.18796 242.6
[M+CH3COO]- 705.20361 273.4
[M+Na-2H]- 667.16443 260.7
[M]+ 646.18921 248.0
[M]- 646.19031 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

literature stripe

Patent stripe

No patent data available for this compound.