CID 9588466

7-n,n(sup 10)-bis(dimethylaminomethylene)mitomycin d

Structural Information

Molecular Formula
C21H28N6O5
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@H]2COC(=O)/N=C/N(C)C)O)N4C)N=CN(C)C
InChI
InChI=1S/C21H28N6O5/c1-11-15(22-9-24(2)3)18(29)14-12(8-32-20(30)23-10-25(4)5)21(31)19-13(26(19)6)7-27(21)16(14)17(11)28/h9-10,12-13,19,31H,7-8H2,1-6H3/b22-9?,23-10+/t12-,13-,19-,21+,26?/m0/s1
InChIKey
QWJLVLOVTRIBFQ-VGHAWVIYSA-N
Compound name
[(4S,6S,7R,8R)-11-(dimethylaminomethylideneamino)-7-hydroxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl (NE)-N-(dimethylaminomethylidene)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.21213 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.21941 207.1
[M+Na]+ 467.20135 216.2
[M-H]- 443.20485 215.0
[M+NH4]+ 462.24595 218.8
[M+K]+ 483.17529 212.0
[M+H-H2O]+ 427.20939 202.7
[M+HCOO]- 489.21033 226.7
[M+CH3COO]- 503.22598 252.5
[M+Na-2H]- 465.18680 206.2
[M]+ 444.21158 218.0
[M]- 444.21268 218.0
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.