CID 135909363

132463-02-6

Structural Information

Molecular Formula
C25H30N4O6S
SMILES
CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(S1)N(C)CC2=CC3=C(C=C2)N=C(NC3=O)C
InChI
InChI=1S/C25H30N4O6S/c1-5-34-22(30)12-9-19(25(33)35-6-2)28-24(32)20-10-11-21(36-20)29(4)14-16-7-8-18-17(13-16)23(31)27-15(3)26-18/h7-8,10-11,13,19H,5-6,9,12,14H2,1-4H3,(H,28,32)(H,26,27,31)/t19-/m0/s1
InChIKey
MMEWNGFFTNKUFD-IBGZPJMESA-N
Compound name
diethyl (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.1886 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.19588 222.2
[M+Na]+ 537.17782 225.8
[M-H]- 513.18132 227.2
[M+NH4]+ 532.22242 227.9
[M+K]+ 553.15176 223.0
[M+H-H2O]+ 497.18586 212.7
[M+HCOO]- 559.18680 235.8
[M+CH3COO]- 573.20245 247.5
[M+Na-2H]- 535.16327 218.8
[M]+ 514.18805 231.9
[M]- 514.18915 231.9
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.