CID 70682698

Demethylhemanthamine

Structural Information

Molecular Formula
C16H17NO4
SMILES
C1[C@@H](C=C[C@]23[C@H]1N(C[C@H]2O)CC4=CC5=C(C=C34)OCO5)O
InChI
InChI=1S/C16H17NO4/c18-10-1-2-16-11-5-13-12(20-8-21-13)3-9(11)6-17(7-15(16)19)14(16)4-10/h1-3,5,10,14-15,18-19H,4,6-8H2/t10-,14+,15-,16+/m1/s1
InChIKey
KWAOMPWGIIXDPH-NWLYGAKOSA-N
Compound name
(1S,13S,15S,18S)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-15,18-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

287.11575 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 160.4
[M+Na]+ 310.10497 168.6
[M-H]- 286.10847 165.2
[M+NH4]+ 305.14957 180.1
[M+K]+ 326.07891 165.7
[M+H-H2O]+ 270.11301 154.9
[M+HCOO]- 332.11395 171.2
[M+CH3COO]- 346.12960 171.5
[M+Na-2H]- 308.09042 164.3
[M]+ 287.11520 159.3
[M]- 287.11630 159.3
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

No patent data available for this compound.