CID 3068145

Strophanthidine-19-carbonic acid-ajmaline bromide methyl ether

Structural Information

Molecular Formula
C67H88N4O11
SMILES
CCC1C2CC3C4C5(CC(C2C5O)[N+]3(C1O)CC(=O)OC6CCC7(C(C6)CCC8C7CCC9(C8(CC(C9C1=CC(=O)OC1)OC(=O)C[N+]12C3CC(C(C1O)CC)C1C2CC2(C3N(C3=CC=CC=C32)C)C1O)O)C)C)C1=CC=CC=C1N4C
InChI
InChI=1S/C67H88N4O11/c1-7-36-38-25-46-57-65(42-13-9-11-15-44(42)68(57)5)27-48(54(38)59(65)75)70(46,61(36)77)30-52(73)81-35-19-21-63(3)34(24-35)17-18-41-40(63)20-22-64(4)56(33-23-51(72)80-32-33)50(29-67(41,64)79)82-53(74)31-71-47-26-39(37(8-2)62(71)78)55-49(71)28-66(60(55)76)43-14-10-12-16-45(43)69(6)58(47)66/h9-16,23,34-41,46-50,54-62,75-79H,7-8,17-22,24-32H2,1-6H3/q+2
InChIKey
UOGMUJWASRZNCB-UHFFFAOYSA-N
Compound name
[16-[2-(13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl)acetyl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(13-ethyl-14,18-dihydroxy-8-methyl-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1124.645 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1125.6523 413.7
[M+Na]+ 1147.6342 418.7
[M-H]- 1123.6377 410.2
[M+NH4]+ 1142.6788 415.4
[M+K]+ 1163.6082 420.8
[M+H-H2O]+ 1107.6423 409.8
[M+HCOO]- 1169.6432 413.3
[M+CH3COO]- 1183.6589 412.0
[M+Na-2H]- 1145.6197 401.5
[M]+ 1124.6445 434.2
[M]- 1124.6455 434.2
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.