CID 129009781

N-propylmitomycin c

Structural Information

Molecular Formula
C18H24N4O5
SMILES
CCCN1[C@@H]2[C@H]1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC
InChI
InChI=1S/C18H24N4O5/c1-4-5-21-10-6-22-13-11(15(24)12(19)8(2)14(13)23)9(7-27-17(20)25)18(22,26-3)16(10)21/h9-10,16H,4-7,19H2,1-3H3,(H2,20,25)/t9-,10+,16+,18-,21?/m1/s1
InChIKey
OMMVTJZGPBOJAF-XMJITDGZSA-N
Compound name
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-5-propyl-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

376.17468 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.18196 190.8
[M+Na]+ 399.16390 202.1
[M-H]- 375.16740 194.6
[M+NH4]+ 394.20850 203.7
[M+K]+ 415.13784 195.5
[M+H-H2O]+ 359.17194 187.2
[M+HCOO]- 421.17288 205.7
[M+CH3COO]- 435.18853 228.6
[M+Na-2H]- 397.14935 188.8
[M]+ 376.17413 198.1
[M]- 376.17523 198.1
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.