CID 153278332

E-7766

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 203.9
[M+Na]+ 769.07122 212.8
[M-H]- 745.07472 196.8
[M+NH4]+ 764.11582 205.0
[M+K]+ 785.04516 203.5
[M+H-H2O]+ 729.07926 198.1
[M+HCOO]- 791.08020 207.4
[M+CH3COO]- 805.09585 210.9
[M+Na-2H]- 767.05667 190.4
[M]+ 746.08145 211.4
[M]- 746.08255 211.4
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

patents stripe