CID 129009791

7-isobutoxy-7-demethoxymitomycin a

Structural Information

Molecular Formula
C19H25N3O6
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OCC(C)C
InChI
InChI=1S/C19H25N3O6/c1-8(2)6-27-16-9(3)14(23)13-12(15(16)24)10(7-28-18(20)25)19(26-4)17-11(21-17)5-22(13)19/h8,10-11,17,21H,5-7H2,1-4H3,(H2,20,25)/t10-,11+,17+,19-/m1/s1
InChIKey
NHBQBGQAVSKLJT-HSVDZBDXSA-N
Compound name
[(4S,6S,7R,8S)-7-methoxy-12-methyl-11-(2-methylpropoxy)-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

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.18163 194.6
[M+Na]+ 414.16357 204.5
[M-H]- 390.16707 197.1
[M+NH4]+ 409.20817 206.4
[M+K]+ 430.13751 198.5
[M+H-H2O]+ 374.17161 191.1
[M+HCOO]- 436.17255 206.6
[M+CH3COO]- 450.18820 226.4
[M+Na-2H]- 412.14902 191.7
[M]+ 391.17380 202.5
[M]- 391.17490 202.5
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.