CID 171378325

Capac sq3370

Structural Information

Molecular Formula
C40H46N2O16
SMILES
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)NC(=O)O[C@@H]\6C[C@](CCC/C=C6)(C)C(=O)NCC(=O)O)O
InChI
InChI=1S/C40H46N2O16/c1-18-32(47)22(42-38(53)57-19-8-5-4-6-11-39(2,13-19)37(52)41-16-26(45)46)12-27(56-18)58-24-15-40(54,25(44)17-43)14-21-29(24)36(51)31-30(34(21)49)33(48)20-9-7-10-23(55-3)28(20)35(31)50/h5,7-10,18-19,22,24,27,32,43,47,49,51,54H,4,6,11-17H2,1-3H3,(H,41,52)(H,42,53)(H,45,46)/b8-5+/t18-,19-,22-,24-,27-,32-,39+,40-/m0/s1
InChIKey
HNQBRGIQDCZGPW-OWCDGAAPSA-N
Compound name
2-[[(1R,3R,4E)-3-[[(2S,3R,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.2847 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.29198 275.5
[M+Na]+ 833.27392 276.8
[M-H]- 809.27742 275.3
[M+NH4]+ 828.31852 276.3
[M+K]+ 849.24786 273.1
[M+H-H2O]+ 793.28196 269.0
[M+HCOO]- 855.28290 277.2
[M+CH3COO]- 869.29855 279.0
[M+Na-2H]- 831.25937 288.5
[M]+ 810.28415 282.8
[M]- 810.28525 282.8
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.