CID 171120012

Deacetyl-19-epi-cytochalasin p1

Structural Information

Molecular Formula
C28H37NO7
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H]([C@]([C@H]([C@@H]3[C@@]2([C@@H]([C@@H]4[C@H](O4)[C@@](C1=O)(C)O)O)C(=O)N[C@H]3CC5=CC=CC=C5)C)(C)O)O
InChI
InChI=1S/C28H37NO7/c1-14-9-8-12-17-22(31)26(3,34)15(2)19-18(13-16-10-6-5-7-11-16)29-25(33)28(17,19)23(32)20-24(36-20)27(4,35)21(14)30/h5-8,10-12,14-15,17-20,22-24,31-32,34-35H,9,13H2,1-4H3,(H,29,33)/b12-8+/t14-,15-,17-,18-,19-,20+,22-,23+,24-,26+,27-,28-/m0/s1
InChIKey
VONKVCPSJREWST-BGYXLGGQSA-N
Compound name
(1R,2S,3R,5S,6R,8S,10E,12R,13S,14R,15S,16R,17S)-17-benzyl-2,6,13,14-tetrahydroxy-6,8,14,15-tetramethyl-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadec-10-ene-7,19-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.257 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.26428 211.7
[M+Na]+ 522.24622 219.7
[M-H]- 498.24972 212.8
[M+NH4]+ 517.29082 216.7
[M+K]+ 538.22016 217.0
[M+H-H2O]+ 482.25426 212.3
[M+HCOO]- 544.25520 212.1
[M+CH3COO]- 558.27085 216.6
[M+Na-2H]- 520.23167 208.8
[M]+ 499.25645 211.3
[M]- 499.25755 211.3
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.