CID 21676887

6-(n-piperidino)mitomycin c

Structural Information

Molecular Formula
C20H26N4O5
SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N5CCCCC5
InChI
InChI=1S/C20H26N4O5/c1-10-14(23-6-4-3-5-7-23)17(26)13-11(9-29-19(21)27)20(28-2)18-12(22-18)8-24(20)15(13)16(10)25/h11-12,18,22H,3-9H2,1-2H3,(H2,21,27)/t11-,12+,18+,20-/m1/s1
InChIKey
ORLOZWNXWWYWCA-PTTPRXRQSA-N
Compound name
[(4S,6S,7R,8S)-7-methoxy-12-methyl-10,13-dioxo-11-piperidin-1-yl-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

402.1903 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.19758 195.2
[M+Na]+ 425.17952 204.1
[M+NH4]+ 420.22412 202.3
[M+K]+ 441.15346 203.2
[M-H]- 401.18302 202.3
[M+Na-2H]- 423.16497 196.3
[M]+ 402.18975 199.3
[M]- 402.19085 199.3
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.