CID 154700086

Ns00117796

Structural Information

Molecular Formula
C27H29N3O10
SMILES
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C27H29N3O10/c1-3-15-5-4-6-16(11-15)30-25-17-12-19(37-8-7-36-2)20(13-18(17)28-14-29-25)38-9-10-39-27-23(33)21(31)22(32)24(40-27)26(34)35/h1,4-6,11-14,21-24,27,31-33H,7-10H2,2H3,(H,34,35)(H,28,29,30)/t21-,22-,23+,24-,27?/m0/s1
InChIKey
XIXVMGWVZKBHGH-JNKBPBDDSA-N
Compound name
(2S,3S,4S,5R)-6-[2-[4-(3-ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.1853 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.19258 230.4
[M+Na]+ 578.17452 239.4
[M+NH4]+ 573.21912 228.0
[M+K]+ 594.14846 233.2
[M-H]- 554.17802 224.4
[M+Na-2H]- 576.15997 227.6
[M]+ 555.18475 228.7
[M]- 555.18585 228.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.