CID 4369435

(2r)-3-{[(4z)-5,6-diphenyl-6,7-dihydro-4h-pyrrolo[2,3-d]pyrimidin-4-ylidene]amino}propane-1,2-diol

Structural Information

Molecular Formula
C21H20N4O2
SMILES
C1=CC=C(C=C1)C2=C(NC3=C2C(=NC=N3)NC[C@H](CO)O)C4=CC=CC=C4
InChI
InChI=1S/C21H20N4O2/c26-12-16(27)11-22-20-18-17(14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)25-21(18)24-13-23-20/h1-10,13,16,26-27H,11-12H2,(H2,22,23,24,25)/t16-/m1/s1
InChIKey
TWEONIHFGKSPLC-MRXNPFEDSA-N
Compound name
(2R)-3-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.15863 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16591 182.7
[M+Na]+ 383.14785 189.6
[M-H]- 359.15135 186.2
[M+NH4]+ 378.19245 191.2
[M+K]+ 399.12179 181.6
[M+H-H2O]+ 343.15589 172.3
[M+HCOO]- 405.15683 199.8
[M+CH3COO]- 419.17248 191.1
[M+Na-2H]- 381.13330 187.3
[M]+ 360.15808 181.4
[M]- 360.15918 181.4
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.