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]+ 369.180876 188.5
[M+Na]+ 391.162818 194.7
[M-H]- 367.166324 188.3
[M+NH4]+ 386.207423 208.4
[M+K]+ 407.136758 189.2
[M+H-H2O]+ 351.170860 181.6
[M+HCOO]- 413.171801 195.5
[M+CH3COO]- 427.187451 196.2
[M+Na-2H]- 389.148266 188.8
[M]+ 368.17305142 188.3
[M]- 368.17414858 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.