CID 145987898

Cyanobufalin b

Structural Information

Molecular Formula
C27H32ClNO7
SMILES
C[C@]12CC[C@H]3C(=CC[C@@H]4[C@@]3([C@H]5[C@H](O5)[C@@H](C4(C)C)OC(=O)N)C=O)[C@]1(C[C@@H]([C@@H]2C6=COC(=O)C=C6)Cl)O
InChI
InChI=1S/C27H32ClNO7/c1-24(2)17-6-5-15-14(26(17,12-30)22-20(35-22)21(24)36-23(29)32)8-9-25(3)19(16(28)10-27(15,25)33)13-4-7-18(31)34-11-13/h4-5,7,11-12,14,16-17,19-22,33H,6,8-10H2,1-3H3,(H2,29,32)/t14-,16-,17-,19-,20+,21-,22+,25+,26+,27-/m0/s1
InChIKey
PRWPKNOLVLDXSO-OYFNOYEBSA-N
Compound name
[(1S,2R,3S,5S,6R,8S,12R,14S,15R,16R)-14-chloro-2-formyl-12-hydroxy-7,7,16-trimethyl-15-(6-oxopyran-3-yl)-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadec-10-en-6-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.1867 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.19398 212.3
[M+Na]+ 540.17592 222.4
[M-H]- 516.17942 220.7
[M+NH4]+ 535.22052 224.3
[M+K]+ 556.14986 221.0
[M+H-H2O]+ 500.18396 208.4
[M+HCOO]- 562.18490 212.2
[M+CH3COO]- 576.20055 219.8
[M+Na-2H]- 538.16137 214.5
[M]+ 517.18615 220.0
[M]- 517.18725 220.0
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.