CID 92790

[(7s)-1,2,3,9-tetramethoxy-10-oxo-6,7,8,9-tetrahydro-5h-benzo[a]heptalen-7-yl]carbamic acid

Structural Information

Molecular Formula
C21H25NO7
SMILES
COC1CC2=C(C=CC1=O)C3=C(C(=C(C=C3CC[C@@H]2NC(=O)O)OC)OC)OC
InChI
InChI=1S/C21H25NO7/c1-26-16-10-13-12(6-8-15(16)23)18-11(5-7-14(13)22-21(24)25)9-17(27-2)19(28-3)20(18)29-4/h6,8-9,14,16,22H,5,7,10H2,1-4H3,(H,24,25)/t14-,16?/m0/s1
InChIKey
NURDHLYYIUKSIR-LBAUFKAWSA-N
Compound name
[(7S)-1,2,3,9-tetramethoxy-10-oxo-6,7,8,9-tetrahydro-5H-benzo[a]heptalen-7-yl]carbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.16312 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.17040 192.4
[M+Na]+ 426.15234 199.1
[M-H]- 402.15584 199.7
[M+NH4]+ 421.19694 203.4
[M+K]+ 442.12628 204.3
[M+H-H2O]+ 386.16038 189.2
[M+HCOO]- 448.16132 207.6
[M+CH3COO]- 462.17697 229.7
[M+Na-2H]- 424.13779 192.7
[M]+ 403.16257 193.5
[M]- 403.16367 193.5
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

patents stripe