CID 54695530

Tetrocarcin b

Structural Information

Molecular Formula
C61H86N2O22
SMILES
CC1CC(C(C2C1C\3(C(C=C2)/C(=C\CC(/C(=C/C4C(C=C(CC45C(=O)/C(=C3\O)/C(=O)O5)C=O)O)/C)OC6CC(C(C(O6)C)NC(=O)OC)(C)[N+](=O)[O-])/C)C)OC7CC(C(C(O7)C)OC(=O)C)OC8CC(C(OC8)C)OC9CC(C(C(O9)C)O)O)C
InChI
InChI=1S/C61H86N2O22/c1-27-13-16-43(82-48-24-59(10,63(73)74)54(34(8)79-48)62-58(72)75-12)28(2)18-40-41(66)19-36(25-64)23-61(40)56(70)49(57(71)85-61)55(69)60(11)39(27)15-14-38-50(60)29(3)17-30(4)52(38)84-47-22-45(53(33(7)78-47)80-35(9)65)81-37-20-44(31(5)76-26-37)83-46-21-42(67)51(68)32(6)77-46/h13-15,18-19,25,29-34,37-48,50-54,66-69H,16-17,20-24,26H2,1-12H3,(H,62,72)/b27-13-,28-18+,55-49+
InChIKey
VTKZSPDLXGUJCG-LRJIKYPBSA-N
Compound name
[4-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-3-yl]oxy-6-[[(7E,11Z,23E)-3-formyl-5,23-dihydroxy-9-[5-(methoxycarbonylamino)-4,6-dimethyl-4-nitrooxan-2-yl]oxy-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-17-yl]oxy]-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1198.5673 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1199.5746 338.3
[M+Na]+ 1221.5565 341.1
[M-H]- 1197.5600 340.2
[M+NH4]+ 1216.6011 341.1
[M+K]+ 1237.5305 331.1
[M+H-H2O]+ 1181.5646 331.2
[M+HCOO]- 1243.5655 340.7
[M+CH3COO]- 1257.5812 342.0
[M+Na-2H]- 1219.5420 373.3
[M]+ 1198.5668 363.0
[M]- 1198.5678 363.0
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