CID 129009776

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-propionyl-, carbamate (ester)

Structural Information

Molecular Formula
C18H22N4O6
SMILES
CCC(=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/C18H22N4O6/c1-4-10(23)22-9-5-21-13-11(15(25)12(19)7(2)14(13)24)8(6-28-17(20)26)18(21,27-3)16(9)22/h8-9,16H,4-6,19H2,1-3H3,(H2,20,26)/t8-,9+,16+,18-,22?/m1/s1
InChIKey
UDEPOUWGBNLWFW-OTAFFUAVSA-N
Compound name
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-5-propanoyl-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

390.15393 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16121 192.3
[M+Na]+ 413.14315 203.3
[M-H]- 389.14665 196.2
[M+NH4]+ 408.18775 204.5
[M+K]+ 429.11709 197.3
[M+H-H2O]+ 373.15119 189.2
[M+HCOO]- 435.15213 206.5
[M+CH3COO]- 449.16778 230.6
[M+Na-2H]- 411.12860 189.7
[M]+ 390.15338 199.8
[M]- 390.15448 199.8
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.