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 200.9
[M+Na]+ 448.14792 210.9
[M-H]- 424.15142 206.6
[M+NH4]+ 443.19252 210.9
[M+K]+ 464.12186 204.2
[M+H-H2O]+ 408.15596 195.7
[M+HCOO]- 470.15690 214.5
[M+CH3COO]- 484.17255 230.2
[M+Na-2H]- 446.13337 199.3
[M]+ 425.15815 207.9
[M]- 425.15925 207.9
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.