CID 171120011

Deacetyl-19,20-epoxycytochalasin d

Structural Information

Molecular Formula
C28H35NO6
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=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)O
InChI
InChI=1S/C28H35NO6/c1-14-9-8-12-18-21(30)16(3)15(2)20-19(13-17-10-6-5-7-11-17)29-26(33)28(18,20)24(32)22-25(35-22)27(4,34)23(14)31/h5-8,10-12,14-15,18-22,24-25,30,32,34H,3,9,13H2,1-2,4H3,(H,29,33)/b12-8+/t14-,15+,18-,19-,20-,21+,22+,24+,25-,27-,28-/m0/s1
InChIKey
JRLNOGMACNHREC-MOFATFCHSA-N
Compound name
(1R,2S,3R,5S,6R,8S,10E,12R,13S,15S,16R,17S)-17-benzyl-2,6,13-trihydroxy-6,8,15-trimethyl-14-methylidene-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

481.24643 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.25371 208.9
[M+Na]+ 504.23565 217.0
[M-H]- 480.23915 211.1
[M+NH4]+ 499.28025 213.3
[M+K]+ 520.20959 212.7
[M+H-H2O]+ 464.24369 208.4
[M+HCOO]- 526.24463 211.3
[M+CH3COO]- 540.26028 214.2
[M+Na-2H]- 502.22110 204.5
[M]+ 481.24588 207.1
[M]- 481.24698 207.1
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.