CID 5311281

Cytochalasin b

Structural Information

Molecular Formula
C29H37NO5
SMILES
C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O)O
InChI
InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
InChIKey
GBOGMAARMMDZGR-TYHYBEHESA-N
Compound name
(1S,4E,6R,10R,12E,14S,15S,17S,18S,19S)-19-benzyl-6,15-dihydroxy-10,17-dimethyl-16-methylidene-2-oxa-20-azatricyclo[12.7.0.01,18]henicosa-4,12-diene-3,21-dione
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

5127
References

26362
Patents

479.26718 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.27446 217.5
[M+Na]+ 502.25640 221.2
[M-H]- 478.25990 219.7
[M+NH4]+ 497.30100 223.0
[M+K]+ 518.23034 216.2
[M+H-H2O]+ 462.26444 213.4
[M+HCOO]- 524.26538 222.2
[M+CH3COO]- 538.28103 221.8
[M+Na-2H]- 500.24185 210.1
[M]+ 479.26663 207.8
[M]- 479.26773 207.8
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.