CID 14863396

7-benzyloxy-7-demethoxymitomycin a

Structural Information

Molecular Formula
C22H23N3O6
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OCC5=CC=CC=C5
InChI
InChI=1S/C22H23N3O6/c1-11-17(26)16-15(18(27)19(11)30-9-12-6-4-3-5-7-12)13(10-31-21(23)28)22(29-2)20-14(24-20)8-25(16)22/h3-7,13-14,20,24H,8-10H2,1-2H3,(H2,23,28)/t13-,14+,20+,22-/m1/s1
InChIKey
IQIWIPWLKJCYNJ-PHKAQXKASA-N
Compound name
[(4S,6S,7R,8S)-7-methoxy-12-methyl-10,13-dioxo-11-phenylmethoxy-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

425.1587 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.16598 200.5
[M+Na]+ 448.14792 211.2
[M+NH4]+ 443.19252 207.6
[M+K]+ 464.12186 209.5
[M-H]- 424.15142 208.4
[M+Na-2H]- 446.13337 203.4
[M]+ 425.15815 205.2
[M]- 425.15925 205.2
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.