CID 498158

(7s,9s)-9-acetyl-7-[(2r,4s,5s,6s)-4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7h-tetracene-5,12-dione

Structural Information

Molecular Formula
C29H33NO10
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N(C)C)O
InChI
InChI=1S/C29H33NO10/c1-12-24(32)16(30(3)4)9-19(39-12)40-18-11-29(37,13(2)31)10-15-21(18)28(36)23-22(26(15)34)25(33)14-7-6-8-17(38-5)20(14)27(23)35/h6-8,12,16,18-19,24,32,34,36-37H,9-11H2,1-5H3/t12-,16-,18-,19-,24+,29-/m0/s1
InChIKey
MNZPHZWBCGOICS-ORRXYWJWSA-N
Compound name
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-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

2
References

1
Patents

555.21045 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.21773 227.0
[M+Na]+ 578.19967 231.4
[M-H]- 554.20317 231.9
[M+NH4]+ 573.24427 232.5
[M+K]+ 594.17361 232.7
[M+H-H2O]+ 538.20771 218.1
[M+HCOO]- 600.20865 230.7
[M+CH3COO]- 614.22430 260.6
[M+Na-2H]- 576.18512 224.2
[M]+ 555.20990 230.0
[M]- 555.21100 230.0
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

patents stripe