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 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

literature stripe

Patent stripe

patents stripe