CID 12444381

Tomaymycin

Structural Information

Molecular Formula
C16H20N2O4
SMILES
C/C=C/1\C[C@H]2[C@H](NC3=CC(=C(C=C3C(=O)N2C1)OC)O)OC
InChI
InChI=1S/C16H20N2O4/c1-4-9-5-12-15(22-3)17-11-7-13(19)14(21-2)6-10(11)16(20)18(12)8-9/h4,6-7,12,15,17,19H,5,8H2,1-3H3/b9-4+/t12-,15+/m0/s1
InChIKey
UQVNRKBFAXNOGA-LWTNMJDUSA-N
Compound name
(6R,6aS,8E)-8-ethylidene-3-hydroxy-2,6-dimethoxy-6,6a,7,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

34
References

1291
Patents

304.1423 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.149576 169.9
[M+Na]+ 327.131518 177.5
[M-H]- 303.135024 171.9
[M+NH4]+ 322.176123 184.7
[M+K]+ 343.105458 176.6
[M+H-H2O]+ 287.139560 163.5
[M+HCOO]- 349.140501 183.4
[M+CH3COO]- 363.156151 202.9
[M+Na-2H]- 325.116966 170.0
[M]+ 304.14175142 167.3
[M]- 304.14284858 167.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe