CID 129009782

Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-amino-8-(hydroxymethyl)-8a-methoxy-5-methyl-1-valeryl-, carbamate (ester)

Structural Information

Molecular Formula
C20H26N4O6
SMILES
CCCCC(=O)N1[C@@H]2[C@H]1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC
InChI
InChI=1S/C20H26N4O6/c1-4-5-6-12(25)24-11-7-23-15-13(17(27)14(21)9(2)16(15)26)10(8-30-19(22)28)20(23,29-3)18(11)24/h10-11,18H,4-8,21H2,1-3H3,(H2,22,28)/t10-,11+,18+,20-,24?/m1/s1
InChIKey
PUTWOBTUSZFNSN-OJKSLRCWSA-N
Compound name
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-5-pentanoyl-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

418.18524 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.19252 200.3
[M+Na]+ 441.17446 210.3
[M-H]- 417.17796 203.8
[M+NH4]+ 436.21906 211.3
[M+K]+ 457.14840 204.0
[M+H-H2O]+ 401.18250 196.9
[M+HCOO]- 463.18344 213.8
[M+CH3COO]- 477.19909 236.1
[M+Na-2H]- 439.15991 196.8
[M]+ 418.18469 208.3
[M]- 418.18579 208.3
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.