CID 129009789

7-pentyloxy-7-demethoxymitomycin a

Structural Information

Molecular Formula
C20H27N3O6
SMILES
CCCCCOC1=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/C20H27N3O6/c1-4-5-6-7-28-17-10(2)15(24)14-13(16(17)25)11(9-29-19(21)26)20(27-3)18-12(22-18)8-23(14)20/h11-12,18,22H,4-9H2,1-3H3,(H2,21,26)/t11-,12+,18+,20-/m1/s1
InChIKey
UYUGLTZMKNFUGY-PTTPRXRQSA-N
Compound name
[(4S,6S,7R,8S)-7-methoxy-12-methyl-10,13-dioxo-11-pentoxy-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

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.19725 199.0
[M+Na]+ 428.17919 208.8
[M-H]- 404.18269 201.3
[M+NH4]+ 423.22379 210.3
[M+K]+ 444.15313 202.1
[M+H-H2O]+ 388.18723 195.0
[M+HCOO]- 450.18817 211.6
[M+CH3COO]- 464.20382 228.2
[M+Na-2H]- 426.16464 196.7
[M]+ 405.18942 207.8
[M]- 405.19052 207.8
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.