CID 15080437

7-butoxy-7-demethoxymitomycin a

Structural Information

Molecular Formula
C19H25N3O6
SMILES
CCCCOC1=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/C19H25N3O6/c1-4-5-6-27-16-9(2)14(23)13-12(15(16)24)10(8-28-18(20)25)19(26-3)17-11(21-17)7-22(13)19/h10-11,17,21H,4-8H2,1-3H3,(H2,20,25)/t10-,11+,17+,19-/m1/s1
InChIKey
HIPRYNUWFCDGJY-HSVDZBDXSA-N
Compound name
[(4S,6S,7R,8S)-11-butoxy-7-methoxy-12-methyl-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

391.17435 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.18163 195.1
[M+Na]+ 414.16357 205.3
[M-H]- 390.16707 197.5
[M+NH4]+ 409.20817 206.9
[M+K]+ 430.13751 198.8
[M+H-H2O]+ 374.17161 191.2
[M+HCOO]- 436.17255 208.0
[M+CH3COO]- 450.18820 225.5
[M+Na-2H]- 412.14902 193.1
[M]+ 391.17380 203.5
[M]- 391.17490 203.5
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.