CID 153278332

J81gdr86j9

Structural Information

Molecular Formula
C24H26F2N10O8P2S2
SMILES
C1/C=C/CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@H]5[C@H](O4)COP(=O)(O[C@@H]6[C@@H](COP(=S)(O5)O)O[C@H]([C@@H]6F)N7C=NC8=C(N1)N=CN=C87)S)F
InChI
InChI=1S/C24H26F2N10O8P2S2/c25-13-17-11-5-39-46(38,48)44-18-12(6-40-45(37,47)43-17)42-24(14(18)26)36-10-34-16-20(30-8-32-22(16)36)28-4-2-1-3-27-19-15-21(31-7-29-19)35(9-33-15)23(13)41-11/h1-2,7-14,17-18,23-24H,3-6H2,(H,37,47)(H,38,48)(H,27,29,31)(H,28,30,32)/b2-1+/t11-,12-,13-,14-,17-,18-,23-,24-,45?,46?/m1/s1
InChIKey
YQSAUMRQALUWNS-FFGZEONLSA-N
Compound name
(1R,3R,15E,28R,29R,30R,31R,36R,41R)-29,41-difluoro-39-hydroxy-34-sulfanyl-39-sulfanylidene-2,33,35,38,40,42-hexaoxa-4,6,9,11,13,18,20,22,25,27-decaza-34lambda5,39lambda5-diphosphaoctacyclo[28.6.4.13,36.128,31.04,8.07,12.019,24.023,27]dotetraconta-5,7(12),8,10,15,19(24),20,22,25-nonaene 34-oxide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

746.082 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.08928 243.9
[M+Na]+ 769.07122 252.8
[M+NH4]+ 764.11582 247.4
[M+K]+ 785.04516 257.9
[M-H]- 745.07472 245.6
[M+Na-2H]- 767.05667 241.8
[M]+ 746.08145 246.1
[M]- 746.08255 246.1
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.