CID 129009779

Brn 1184806

Structural Information

Molecular Formula
C20H28N4O5
SMILES
CCCCCNC1=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/C20H28N4O5/c1-4-5-6-7-22-14-10(2)16(25)15-13(17(14)26)11(9-29-19(21)27)20(28-3)18-12(23-18)8-24(15)20/h11-12,18,22-23H,4-9H2,1-3H3,(H2,21,27)/t11-,12+,18+,20-/m1/s1
InChIKey
XQRNPXLHNAGHEJ-PTTPRXRQSA-N
Compound name
[(4S,6S,7R,8S)-7-methoxy-12-methyl-10,13-dioxo-11-(pentylamino)-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

404.20596 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.21324 196.9
[M+Na]+ 427.19518 206.1
[M-H]- 403.19868 199.2
[M+NH4]+ 422.23978 208.0
[M+K]+ 443.16912 198.9
[M+H-H2O]+ 387.20322 192.8
[M+HCOO]- 449.20416 210.5
[M+CH3COO]- 463.21981 231.2
[M+Na-2H]- 425.18063 195.3
[M]+ 404.20541 203.7
[M]- 404.20651 203.7
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.