CID 129009780

Brn 1185756

Structural Information

Molecular Formula
C21H30N4O5
SMILES
CCCCCCNC1=C(C(=O)C2=C(C1=O)[C@H]([C@@]3(N2C[C@H]4[C@@H]3N4)OC)COC(=O)N)C
InChI
InChI=1S/C21H30N4O5/c1-4-5-6-7-8-23-15-11(2)17(26)16-14(18(15)27)12(10-30-20(22)28)21(29-3)19-13(24-19)9-25(16)21/h12-13,19,23-24H,4-10H2,1-3H3,(H2,22,28)/t12-,13+,19+,21-/m1/s1
InChIKey
BXNROVYWPQUAQT-YDBSYXHISA-N
Compound name
[(4S,6S,7R,8S)-11-(hexylamino)-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

418.22162 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.22890 200.8
[M+Na]+ 441.21084 209.5
[M-H]- 417.21434 202.9
[M+NH4]+ 436.25544 211.4
[M+K]+ 457.18478 202.2
[M+H-H2O]+ 401.21888 196.6
[M+HCOO]- 463.21982 214.0
[M+CH3COO]- 477.23547 234.0
[M+Na-2H]- 439.19629 198.8
[M]+ 418.22107 207.9
[M]- 418.22217 207.9
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.