CID 71300699

104699-79-8

Structural Information

Molecular Formula
C38H45Cl2N4O11P
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(=N\NP(=O)(N(CCCl)CCCl)OC6=CC=C(C=C6)C)/C)O)N)O
InChI
InChI=1S/C38H45Cl2N4O11P/c1-19-8-10-22(11-9-19)55-56(51,44(14-12-39)15-13-40)43-42-21(3)38(50)17-24-30(27(18-38)54-28-16-25(41)33(45)20(2)53-28)37(49)32-31(35(24)47)34(46)23-6-5-7-26(52-4)29(23)36(32)48/h5-11,20,25,27-28,33,45,47,49-50H,12-18,41H2,1-4H3,(H,43,51)/b42-21-/t20-,25-,27-,28-,33+,38-,56?/m0/s1
InChIKey
WGGDHZYNOJUZLL-WQPWJQEXSA-N
Compound name
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-[(Z)-N-[[bis(2-chloroethyl)amino-(4-methylphenoxy)phosphoryl]amino]-C-methylcarbonimidoyl]-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

834.22 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.22728 250.5
[M+Na]+ 857.20922 256.9
[M-H]- 833.21272 251.0
[M+NH4]+ 852.25382 253.9
[M+K]+ 873.18316 249.3
[M+H-H2O]+ 817.21726 237.9
[M+HCOO]- 879.21820 255.5
[M+CH3COO]- 893.23385 259.0
[M+Na-2H]- 855.19467 280.7
[M]+ 834.21945 271.5
[M]- 834.22055 271.5
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.