CID 71300697

104699-78-7

Structural Information

Molecular Formula
C37H42BrCl2N4O11P
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)Br)/C)O)N)O
InChI
InChI=1S/C37H42BrCl2N4O11P/c1-18-32(45)24(41)15-27(53-18)54-26-17-37(50,19(2)42-43-56(51,44(13-11-39)14-12-40)55-21-9-7-20(38)8-10-21)16-23-29(26)36(49)31-30(34(23)47)33(46)22-5-4-6-25(52-3)28(22)35(31)48/h4-10,18,24,26-27,32,45,47,49-50H,11-17,41H2,1-3H3,(H,43,51)/b42-19-/t18-,24-,26-,27-,32+,37-,56?/m0/s1
InChIKey
DASLGSPOUJFZTO-QVYRPLROSA-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-bromophenoxy)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

898.1148 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.12208 258.2
[M+Na]+ 921.10402 264.1
[M-H]- 897.10752 258.6
[M+NH4]+ 916.14862 261.3
[M+K]+ 937.07796 256.9
[M+H-H2O]+ 881.11206 246.2
[M+HCOO]- 943.11300 262.7
[M+CH3COO]- 957.12865 265.9
[M+Na-2H]- 919.08947 286.1
[M]+ 898.11425 276.8
[M]- 898.11535 276.8
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.