CID 494209

67903-59-7

Structural Information

Molecular Formula
C33H33NO10
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)OCC6=CC=CC=C6)O)(C(=O)C)O)N)O
InChI
InChI=1S/C33H33NO10/c1-15-28(36)20(34)11-23(43-15)44-22-13-33(41,16(2)35)12-19-25(22)32(40)27-26(30(19)38)29(37)18-9-6-10-21(24(18)31(27)39)42-14-17-7-4-3-5-8-17/h3-10,15,20,22-23,28,36,38,40-41H,11-14,34H2,1-2H3/t15-,20-,22-,23-,28+,33-/m0/s1
InChIKey
SRILNPQAKDAONQ-PLCAQZSNSA-N
Compound name
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-phenylmethoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.21045 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.21773 242.1
[M+Na]+ 626.19967 245.4
[M-H]- 602.20317 248.0
[M+NH4]+ 621.24427 243.9
[M+K]+ 642.17361 245.0
[M+H-H2O]+ 586.20771 230.5
[M+HCOO]- 648.20865 244.2
[M+CH3COO]- 662.22430 265.7
[M+Na-2H]- 624.18512 238.7
[M]+ 603.20990 241.5
[M]- 603.21100 241.5
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.