CID 171119090

5,6-dihydro-7-oxo-19,20-epoxycytochalasin c

Structural Information

Molecular Formula
C30H37NO7
SMILES
C[C@H]1C/C=C/[C@H]2C(=O)[C@@H]([C@H]([C@@H]3[C@@]2([C@@H]([C@@H]4[C@H](O4)[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC5=CC=CC=C5)C)C
InChI
InChI=1S/C30H37NO7/c1-15-10-9-13-20-23(33)17(3)16(2)22-21(14-19-11-7-6-8-12-19)31-28(35)30(20,22)27(37-18(4)32)24-26(38-24)29(5,36)25(15)34/h6-9,11-13,15-17,20-22,24,26-27,36H,10,14H2,1-5H3,(H,31,35)/b13-9+/t15-,16+,17+,20-,21-,22-,24-,26-,27+,29-,30-/m0/s1
InChIKey
PAWKTQMFPZJNQO-YATVVXOVSA-N
Compound name
[(1R,2S,3R,5S,6R,8S,10E,12R,14R,15S,16R,17S)-17-benzyl-6-hydroxy-6,8,14,15-tetramethyl-7,13,19-trioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.257 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.26428 218.0
[M+Na]+ 546.24622 225.5
[M-H]- 522.24972 222.2
[M+NH4]+ 541.29082 221.6
[M+K]+ 562.22016 222.9
[M+H-H2O]+ 506.25426 217.0
[M+HCOO]- 568.25520 221.8
[M+CH3COO]- 582.27085 243.6
[M+Na-2H]- 544.23167 212.6
[M]+ 523.25645 219.9
[M]- 523.25755 219.9
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.