CID 20055274

Schembl2135874

Structural Information

Molecular Formula
C26H29NO10
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@H]([C@@H](C3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)O)O)N(C)C)O
InChI
InChI=1S/C26H29NO10/c1-9-21(30)11(27(2)3)7-15(36-9)37-14-8-13(29)23(32)18-17(14)25(34)20-19(26(18)35)22(31)10-5-4-6-12(28)16(10)24(20)33/h4-6,9,11,13-15,21,23,28-30,32,34-35H,7-8H2,1-3H3/t9-,11-,13+,14-,15-,21+,23-/m0/s1
InChIKey
ZAARWYVVPWPHMI-OZZQIELRSA-N
Compound name
(7R,8R,10S)-10-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-1,6,7,8,11-pentahydroxy-7,8,9,10-tetrahydrotetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

515.17914 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.18642 218.6
[M+Na]+ 538.16836 223.2
[M-H]- 514.17186 221.7
[M+NH4]+ 533.21296 222.8
[M+K]+ 554.14230 223.4
[M+H-H2O]+ 498.17640 210.0
[M+HCOO]- 560.17734 221.2
[M+CH3COO]- 574.19299 250.7
[M+Na-2H]- 536.15381 215.1
[M]+ 515.17859 218.6
[M]- 515.17969 218.6
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

patents stripe