CID 156582183

Hapalonamide v

Structural Information

Molecular Formula
C21H23ClN2O3
SMILES
C[C@@]1([C@@H](C[C@H]2[C@]([C@H]1[N+]#[C-])(C(=O)C3=C(C2(C)C)C=CC=C3NC=O)O)Cl)C=C
InChI
InChI=1S/C21H23ClN2O3/c1-6-20(4)15(22)10-14-19(2,3)12-8-7-9-13(24-11-25)16(12)17(26)21(14,27)18(20)23-5/h6-9,11,14-15,18,27H,1,10H2,2-4H3,(H,24,25)/t14-,15-,18+,20+,21-/m1/s1
InChIKey
MCXMMTXVFGCBFA-JBJCYXPGSA-N
Compound name
N-[(6R,7R,8S,8aS,10aR)-6-chloro-7-ethenyl-8a-hydroxy-8-isocyano-7,10,10-trimethyl-9-oxo-5,6,8,10a-tetrahydroanthracen-1-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1397 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14698 194.6
[M+Na]+ 409.12892 207.2
[M-H]- 385.13242 197.0
[M+NH4]+ 404.17352 212.1
[M+K]+ 425.10286 190.8
[M+H-H2O]+ 369.13696 189.3
[M+HCOO]- 431.13790 201.8
[M+CH3COO]- 445.15355 220.8
[M+Na-2H]- 407.11437 198.3
[M]+ 386.13915 188.0
[M]- 386.14025 188.0
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.