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 200.9
[M+Na]+ 425.17952 209.4
[M-H]- 401.18302 204.4
[M+NH4]+ 420.22412 210.4
[M+K]+ 441.15346 202.4
[M+H-H2O]+ 385.18756 195.3
[M+HCOO]- 447.18850 209.5
[M+CH3COO]- 461.20415 207.9
[M+Na-2H]- 423.16497 196.7
[M]+ 402.18975 202.3
[M]- 402.19085 202.3
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.