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

1
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

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Patent stripe

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