CID 394264

Nsc697587

Structural Information

Molecular Formula
C21H30N2O7P2S
SMILES
CC1=CC=C(C=C1)C2(CSC(=NC34CC5CC(C3)CC(C5)C4)N2C(P(=O)(O)O)P(=O)(O)O)O
InChI
InChI=1S/C21H30N2O7P2S/c1-13-2-4-17(5-3-13)21(24)12-33-18(23(21)19(31(25,26)27)32(28,29)30)22-20-9-14-6-15(10-20)8-16(7-14)11-20/h2-5,14-16,19,24H,6-12H2,1H3,(H2,25,26,27)(H2,28,29,30)
InChIKey
FUBICIRCYYLHOK-UHFFFAOYSA-N
Compound name
[[2-(1-adamantylimino)-4-hydroxy-4-(4-methylphenyl)-1,3-thiazolidin-3-yl]-phosphonomethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.1249 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.13218 203.8
[M+Na]+ 539.11412 200.2
[M-H]- 515.11762 194.2
[M+NH4]+ 534.15872 216.5
[M+K]+ 555.08806 200.5
[M+H-H2O]+ 499.12216 195.1
[M+HCOO]- 561.12310 205.3
[M+CH3COO]- 575.13875 239.7
[M+Na-2H]- 537.09957 210.6
[M]+ 516.12435 204.4
[M]- 516.12545 204.4
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

No patent data available for this compound.