CID 71300701

104719-78-0

Structural Information

Molecular Formula
C37H43Cl2N4O11P
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=CC=C6)/C)O)N)O
InChI
InChI=1S/C37H43Cl2N4O11P/c1-19-32(44)24(40)16-27(52-19)53-26-18-37(49,20(2)41-42-55(50,43(14-12-38)15-13-39)54-21-8-5-4-6-9-21)17-23-29(26)36(48)31-30(34(23)46)33(45)22-10-7-11-25(51-3)28(22)35(31)47/h4-11,19,24,26-27,32,44,46,48-49H,12-18,40H2,1-3H3,(H,42,50)/b41-20-/t19-,24-,26-,27-,32+,37-,55?/m0/s1
InChIKey
ITKUNYWQZVWRKO-UQRYWOQMSA-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-phenoxyphosphoryl]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

820.2043 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.21158 247.2
[M+Na]+ 843.19352 253.3
[M-H]- 819.19702 247.4
[M+NH4]+ 838.23812 250.5
[M+K]+ 859.16746 246.3
[M+H-H2O]+ 803.20156 234.2
[M+HCOO]- 865.20250 252.2
[M+CH3COO]- 879.21815 255.7
[M+Na-2H]- 841.17897 276.9
[M]+ 820.20375 267.8
[M]- 820.20485 267.8
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.