CID 138523931

Nzz7uwe8jn

Structural Information

Molecular Formula
C22H25ClN2O5
SMILES
CC1(CC[C@H]2[C@@H]1N3C=C(C(=O)C=C3C4=NC(=C(C=C24)OCCCOC)Cl)C(=O)O)C
InChI
InChI=1S/C22H25ClN2O5/c1-22(2)6-5-12-13-9-17(30-8-4-7-29-3)20(23)24-18(13)15-10-16(26)14(21(27)28)11-25(15)19(12)22/h9-12,19H,4-8H2,1-3H3,(H,27,28)/t12-,19+/m1/s1
InChIKey
JFVCUINASNRMTO-BLVKFPJESA-N
Compound name
(2S,6R)-10-chloro-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,11-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

432.1452 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.15248 200.6
[M+Na]+ 455.13442 210.9
[M-H]- 431.13792 203.1
[M+NH4]+ 450.17902 215.2
[M+K]+ 471.10836 205.0
[M+H-H2O]+ 415.14246 193.2
[M+HCOO]- 477.14340 209.0
[M+CH3COO]- 491.15905 228.1
[M+Na-2H]- 453.11987 201.0
[M]+ 432.14465 208.6
[M]- 432.14575 208.6
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

patents stripe