CID 109374253

7-propoxy-7-demethoxymitomycin a

Structural Information

Molecular Formula
C18H23N3O6
SMILES
CCCOC1=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/C18H23N3O6/c1-4-5-26-15-8(2)13(22)12-11(14(15)23)9(7-27-17(19)24)18(25-3)16-10(20-16)6-21(12)18/h9-10,16,20H,4-7H2,1-3H3,(H2,19,24)/t9-,10+,16+,18-/m1/s1
InChIKey
QBTFMPCRSRFRMU-QJIICXBUSA-N
Compound name
[(4S,6S,7R,8S)-7-methoxy-12-methyl-10,13-dioxo-11-propoxy-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

377.1587 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.16598 191.1
[M+Na]+ 400.14792 201.8
[M-H]- 376.15142 193.7
[M+NH4]+ 395.19252 203.5
[M+K]+ 416.12186 195.4
[M+H-H2O]+ 360.15596 187.3
[M+HCOO]- 422.15690 204.3
[M+CH3COO]- 436.17255 222.7
[M+Na-2H]- 398.13337 189.6
[M]+ 377.15815 199.2
[M]- 377.15925 199.2
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.