CID 124136

102409-60-9

Structural Information

Molecular Formula
C14H17N3O6
SMILES
C1C2C(N2)C3(C(C4=C(N1O3)C=C(C=C4O)CO)COC(=O)N)O
InChI
InChI=1S/C14H17N3O6/c15-13(20)22-5-7-11-9(1-6(4-18)2-10(11)19)17-3-8-12(16-8)14(7,21)23-17/h1-2,7-8,12,16,18-19,21H,3-5H2,(H2,15,20)
InChIKey
WUQJQATXUALTBZ-UHFFFAOYSA-N
Compound name
[6,9-dihydroxy-4-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

16
Patents

323.11172 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.11900 175.5
[M+Na]+ 346.10094 185.0
[M-H]- 322.10444 173.3
[M+NH4]+ 341.14554 183.7
[M+K]+ 362.07488 180.2
[M+H-H2O]+ 306.10898 169.7
[M+HCOO]- 368.10992 181.9
[M+CH3COO]- 382.12557 183.0
[M+Na-2H]- 344.08639 181.3
[M]+ 323.11117 178.1
[M]- 323.11227 178.1
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