CID 19961

4049-07-4

Structural Information

Molecular Formula
C22H30N4O6
SMILES
CCCCCCC(=O)N1C2C1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC
InChI
InChI=1S/C22H30N4O6/c1-4-5-6-7-8-14(27)26-13-9-25-17-15(19(29)16(23)11(2)18(17)28)12(10-32-21(24)30)22(25,31-3)20(13)26/h12-13,20H,4-10,23H2,1-3H3,(H2,24,30)/t12-,13?,20?,22-,26?/m1/s1
InChIKey
OIJWFCIGHJVONB-BNPYZAKFSA-N
Compound name
[(7R,8S)-11-amino-5-heptanoyl-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.21652 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.22380 208.2
[M+Na]+ 469.20574 217.3
[M-H]- 445.20924 211.2
[M+NH4]+ 464.25034 218.1
[M+K]+ 485.17968 210.7
[M+H-H2O]+ 429.21378 204.5
[M+HCOO]- 491.21472 221.0
[M+CH3COO]- 505.23037 241.5
[M+Na-2H]- 467.19119 203.8
[M]+ 446.21597 216.8
[M]- 446.21707 216.8
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.