CID 135397983

Intermediate iv

Structural Information

Molecular Formula
C21H24N2O4
SMILES
C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@](C3=NC5=CC=CC=C45)(C(O)O)C(=O)OC
InChI
InChI=1S/C21H24N2O4/c1-3-12-11-23-9-8-20-13-6-4-5-7-15(13)22-17(20)21(18(24)25,19(26)27-2)14(12)10-16(20)23/h3-7,14,16,18,24-25H,8-11H2,1-2H3/b12-3-/t14-,16-,20+,21-/m0/s1
InChIKey
TZLHPXHOPLCTTE-KSPARTEWSA-N
Compound name
methyl (1R,10S,11S,12E,17S)-10-(dihydroxymethyl)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.1736 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18088 188.5
[M+Na]+ 391.16282 194.7
[M-H]- 367.16632 188.3
[M+NH4]+ 386.20742 208.4
[M+K]+ 407.13676 189.2
[M+H-H2O]+ 351.17086 181.6
[M+HCOO]- 413.17180 195.5
[M+CH3COO]- 427.18745 196.2
[M+Na-2H]- 389.14827 188.8
[M]+ 368.17305 188.3
[M]- 368.17415 188.3
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.