CID 6602310

114082-65-4

Structural Information

Molecular Formula
C30H35N8O7S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)NC(=O)C4=CNC5=NC(=NC=C5C4=O)N6CC[N+](CC6)(C)C)C(=O)O)C
InChI
InChI=1S/C30H34N8O7S/c1-30(2)22(28(44)45)37-26(43)20(27(37)46-30)34-25(42)19(15-5-7-16(39)8-6-15)33-24(41)18-14-31-23-17(21(18)40)13-32-29(35-23)36-9-11-38(3,4)12-10-36/h5-8,13-14,19-20,22,27H,9-12H2,1-4H3,(H4-,31,32,33,34,35,39,40,41,42,44,45)/p+1/t19-,20-,22+,27-/m1/s1
InChIKey
XPMZEOIAXSENPG-IBQJQCCNSA-O
Compound name
(2S,5R,6R)-6-[[(2R)-2-[[2-(4,4-dimethylpiperazin-4-ium-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

651.2349 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.24218 248.3
[M+Na]+ 674.22412 246.6
[M-H]- 650.22762 249.4
[M+NH4]+ 669.26872 238.6
[M+K]+ 690.19806 241.2
[M+H-H2O]+ 634.23216 234.9
[M+HCOO]- 696.23310 243.0
[M+CH3COO]- 710.24875 261.7
[M+Na-2H]- 672.20957 238.1
[M]+ 651.23435 253.0
[M]- 651.23545 253.0
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.