CID 54720477

Tetrocarcin f1

Structural Information

Molecular Formula
C41H54N2O13
SMILES
C[C@H]1C[C@@H]([C@@H]([C@@H]2[C@@H]1[C@]\3([C@@H](C=C2)/C(=C\C[C@@H](/C(=C/[C@@H]4[C@H](C=C(CC45C(=O)/C(=C3\O)/C(=O)O5)C=O)O)/C)O[C@H]6C[C@]([C@H]([C@H](O6)C)NC(=O)OC)(C)[N+](=O)[O-])/C)C)O)C
InChI
InChI=1S/C41H54N2O13/c1-19-9-12-29(55-30-17-39(6,43(51)52)34(23(5)54-30)42-38(50)53-8)20(2)14-27-28(45)15-24(18-44)16-41(27)36(48)31(37(49)56-41)35(47)40(7)26(19)11-10-25-32(40)21(3)13-22(4)33(25)46/h9-11,14-15,18,21-23,25-30,32-34,45-47H,12-13,16-17H2,1-8H3,(H,42,50)/b19-9-,20-14+,35-31+/t21-,22-,23+,25-,26-,27+,28-,29-,30-,32+,33-,34-,39-,40+,41?/m0/s1
InChIKey
VDDFIJNQPDATJC-ZJVNHDRWSA-N
Compound name
methyl N-[(2R,3R,4S,6R)-6-[[(5S,6R,7E,9S,11Z,13S,16S,17S,18S,20S,21R,22S,23E)-3-formyl-5,17,23-trihydroxy-8,12,18,20,22-pentamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-3,7,11,14,23-pentaen-9-yl]oxy]-2,4-dimethyl-4-nitrooxan-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

782.3626 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.36988 263.6
[M+Na]+ 805.35182 263.1
[M+NH4]+ 800.39642 263.8
[M+K]+ 821.32576 268.1
[M-H]- 781.35532 257.9
[M+Na-2H]- 803.33727 279.6
[M]+ 782.36205 262.2
[M]- 782.36315 262.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.