CID 171119149

8-desoxy-19,20-epoxycytochalasin c

Structural Information

Molecular Formula
C30H37NO6
SMILES
C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2([C@@H]([C@@H]4[C@H](O4)[C@@H](C1=O)C)OC(=O)C)C(=O)N[C@H]3CC5=CC=CC=C5)C)C)O
InChI
InChI=1S/C30H37NO6/c1-15-10-9-13-21-25(34)17(3)16(2)23-22(14-20-11-7-6-8-12-20)31-29(35)30(21,23)28(36-19(5)32)27-26(37-27)18(4)24(15)33/h6-9,11-13,15,18,21-23,25-28,34H,10,14H2,1-5H3,(H,31,35)/b13-9+/t15-,18+,21-,22-,23-,25+,26+,27-,28+,30-/m0/s1
InChIKey
ABSZCAQHXWKEEY-NILIJMHGSA-N
Compound name
[(1R,2S,3S,5R,6S,8S,10E,12R,13S,16R,17S)-17-benzyl-13-hydroxy-6,8,14,15-tetramethyl-7,19-dioxo-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,14-dien-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.2621 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.26938 216.1
[M+Na]+ 530.25132 223.5
[M-H]- 506.25482 220.5
[M+NH4]+ 525.29592 218.6
[M+K]+ 546.22526 219.8
[M+H-H2O]+ 490.25936 214.0
[M+HCOO]- 552.26030 221.5
[M+CH3COO]- 566.27595 241.8
[M+Na-2H]- 528.23677 209.7
[M]+ 507.26155 217.8
[M]- 507.26265 217.8
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.