CID 109374254

7-isopentyloxy-7-demethoxymitomycin a

Structural Information

Molecular Formula
C20H27N3O6
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OCCC(C)C
InChI
InChI=1S/C20H27N3O6/c1-9(2)5-6-28-17-10(3)15(24)14-13(16(17)25)11(8-29-19(21)26)20(27-4)18-12(22-18)7-23(14)20/h9,11-12,18,22H,5-8H2,1-4H3,(H2,21,26)/t11-,12+,18+,20-/m1/s1
InChIKey
UPNBGVUKCAAEMH-PTTPRXRQSA-N
Compound name
[(4S,6S,7R,8S)-7-methoxy-12-methyl-11-(3-methylbutoxy)-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

405.18997 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.19725 198.6
[M+Na]+ 428.17919 208.1
[M-H]- 404.18269 201.0
[M+NH4]+ 423.22379 209.8
[M+K]+ 444.15313 201.9
[M+H-H2O]+ 388.18723 195.0
[M+HCOO]- 450.18817 210.3
[M+CH3COO]- 464.20382 229.1
[M+Na-2H]- 426.16464 195.3
[M]+ 405.18942 206.8
[M]- 405.19052 206.8
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.