CID 438064

Nsc614382

Structural Information

Molecular Formula
C28H29N3O10
SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N=[N+]=[N-])OC
InChI
InChI=1S/C28H29N3O10/c1-11-27(39-4)15(30-31-29)8-18(40-11)41-17-10-28(37,12(2)32)9-14-20(17)26(36)22-21(24(14)34)23(33)13-6-5-7-16(38-3)19(13)25(22)35/h5-7,11,15,17-18,27,34,36-37H,8-10H2,1-4H3
InChIKey
QIFFJAVQLBTKLF-UHFFFAOYSA-N
Compound name
9-acetyl-7-(4-azido-5-methoxy-6-methyloxan-2-yl)oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.1853 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.19258 227.9
[M+Na]+ 590.17452 230.8
[M-H]- 566.17802 234.7
[M+NH4]+ 585.21912 232.5
[M+K]+ 606.14846 226.4
[M+H-H2O]+ 550.18256 221.5
[M+HCOO]- 612.18350 238.0
[M+CH3COO]- 626.19915 259.3
[M+Na-2H]- 588.15997 231.6
[M]+ 567.18475 228.6
[M]- 567.18585 228.6
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.