CID 15080438

7-isopropoxy-7-demethoxymitomycin a

Structural Information

Molecular Formula
C18H23N3O6
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OC(C)C
InChI
InChI=1S/C18H23N3O6/c1-7(2)27-15-8(3)13(22)12-11(14(15)23)9(6-26-17(19)24)18(25-4)16-10(20-16)5-21(12)18/h7,9-10,16,20H,5-6H2,1-4H3,(H2,19,24)/t9-,10+,16+,18-/m1/s1
InChIKey
VGGQUQHRSOYJSK-QJIICXBUSA-N
Compound name
[(4S,6S,7R,8S)-7-methoxy-12-methyl-10,13-dioxo-11-propan-2-yloxy-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 190.6
[M+Na]+ 400.14792 200.9
[M-H]- 376.15142 193.3
[M+NH4]+ 395.19252 202.9
[M+K]+ 416.12186 195.1
[M+H-H2O]+ 360.15596 187.3
[M+HCOO]- 422.15690 202.9
[M+CH3COO]- 436.17255 223.7
[M+Na-2H]- 398.13337 188.1
[M]+ 377.15815 198.2
[M]- 377.15925 198.2
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.