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

0
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 277.6
[M+Na]+ 805.35182 283.1
[M-H]- 781.35532 277.9
[M+NH4]+ 800.39642 280.5
[M+K]+ 821.32576 271.0
[M+H-H2O]+ 765.35986 263.4
[M+HCOO]- 827.36080 281.5
[M+CH3COO]- 841.37645 284.5
[M+Na-2H]- 803.33727 306.2
[M]+ 782.36205 302.6
[M]- 782.36315 302.6
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.