CID 495810

Nsc669040

Structural Information

Molecular Formula
C39H38N3O7PS3
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@H]4[C@@H](C[C@H](O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)OP7(=S)SCCS7
InChI
InChI=1S/C39H38N3O7PS3/c1-45-31-17-13-29(14-18-31)39(28-11-7-4-8-12-28,30-15-19-32(46-2)20-16-30)47-26-34-33(49-50(51)52-23-24-53-50)25-36(48-34)42-22-21-35(41-38(42)44)40-37(43)27-9-5-3-6-10-27/h3-22,33-34,36H,23-26H2,1-2H3,(H,40,41,43,44)/t33-,34+,36+/m1/s1
InChIKey
PGTHKQMMKIJLAU-ZHAMFGDSSA-N
Compound name
N-[1-[(2S,4R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(2-sulfanylidene-1,3,2lambda5-dithiaphospholan-2-yl)oxy]oxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.16095 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.16823 255.3
[M+Na]+ 810.15017 256.3
[M-H]- 786.15367 270.1
[M+NH4]+ 805.19477 251.5
[M+K]+ 826.12411 253.9
[M+H-H2O]+ 770.15821 244.5
[M+HCOO]- 832.15915 263.1
[M+CH3COO]- 846.17480 257.6
[M+Na-2H]- 808.13562 253.1
[M]+ 787.16040 257.3
[M]- 787.16150 257.3
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.