CID 213605

7-amino-n-methylisomitomycin b

Structural Information

Molecular Formula
C16H20N4O5
SMILES
CC1=C(C(=O)C2=C(C1=O)N(C[C@@H]3[C@@H](N3C)C(=O)[C@H]2COC(=O)N)C)N
InChI
InChI=1S/C16H20N4O5/c1-6-10(17)15(23)9-7(5-25-16(18)24)14(22)11-8(20(11)3)4-19(2)12(9)13(6)21/h7-8,11H,4-5,17H2,1-3H3,(H2,18,24)/t7-,8+,11+,20?/m0/s1
InChIKey
CGTFNTYPCDXBKS-INFMQKRDSA-N
Compound name
[(4R,6R,8R)-11-amino-2,5,12-trimethyl-7,10,13-trioxo-2,5-diazatricyclo[7.4.0.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

348.14337 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.15065 161.5
[M+Na]+ 371.13259 164.9
[M+NH4]+ 366.17719 163.2
[M+K]+ 387.10653 165.2
[M-H]- 347.13609 163.5
[M+Na-2H]- 369.11804 162.8
[M]+ 348.14282 162.7
[M]- 348.14392 162.7
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

patents stripe