CID 5748892

114082-58-5

Structural Information

Molecular Formula
C30H34N8O7S
SMILES
CCN1CCN(CC1)C2=NC=C3C(=O)C(=CNC3=N2)C(=O)NC(C4=CC=C(C=C4)O)C(=O)N[C@H]5[C@@H]6N(C5=O)[C@H](C(S6)(C)C)C(=O)O
InChI
InChI=1S/C30H34N8O7S/c1-4-36-9-11-37(12-10-36)29-32-13-17-21(40)18(14-31-23(17)35-29)24(41)33-19(15-5-7-16(39)8-6-15)25(42)34-20-26(43)38-22(28(44)45)30(2,3)46-27(20)38/h5-8,13-14,19-20,22,27,39H,4,9-12H2,1-3H3,(H,33,41)(H,34,42)(H,44,45)(H,31,32,35,40)/t19?,20-,22+,27-/m1/s1
InChIKey
UBMYAIDMWAFKDP-KTPFJDCYSA-N
Compound name
(2S,5R,6R)-6-[[2-[[2-(4-ethylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.2271 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.23438 250.9
[M+Na]+ 673.21632 248.9
[M-H]- 649.21982 251.7
[M+NH4]+ 668.26092 239.4
[M+K]+ 689.19026 248.8
[M+H-H2O]+ 633.22436 234.6
[M+HCOO]- 695.22530 246.1
[M+CH3COO]- 709.24095 270.7
[M+Na-2H]- 671.20177 240.7
[M]+ 650.22655 257.2
[M]- 650.22765 257.2
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.