CID 46877760

Epidoxoform

Structural Information

Molecular Formula
C57H58N2O22
SMILES
C[C@@H]1[C@H]2[C@H](C[C@@H](O1)O[C@H]3C[C@@](CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)CO)O)N7CN(CO2)[C@H]8C[C@@H](O[C@H](C8OC7)C)O[C@H]9C[C@@](CC1=C9C(=C2C(=C1O)C(=O)C1=C(C2=O)C(=CC=C1)OC)O)(C(=O)CO)O
InChI
InChI=1S/C57H58N2O22/c1-22-54-28(11-36(78-22)80-32-15-56(72,34(62)17-60)13-26-40(32)52(70)44-42(48(26)66)46(64)24-7-5-9-30(74-3)38(24)50(44)68)58-19-59(20-76-54)29-12-37(79-23(2)55(29)77-21-58)81-33-16-57(73,35(63)18-61)14-27-41(33)53(71)45-43(49(27)67)47(65)25-8-6-10-31(75-4)39(25)51(45)69/h5-10,22-23,28-29,32-33,36-37,54-55,60-61,66-67,70-73H,11-21H2,1-4H3/t22-,23+,28-,29-,32-,33-,36-,37-,54?,55-,56-,57-/m0/s1
InChIKey
LNMUJUHEUYMBOT-QYBNAWRNSA-N
Compound name
(7S,9S)-7-[[(2S,4R,6S,11S,13R,15R,16R)-6,15-dimethyl-13-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-5,8,14,17-tetraoxa-1,10-diazatetracyclo[8.8.1.02,7.011,16]nonadecan-4-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

78
Patents

1122.3481 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1123.3554 306.0
[M+Na]+ 1145.3373 299.3
[M-H]- 1121.3408 297.5
[M+NH4]+ 1140.3819 301.6
[M+K]+ 1161.3113 279.3
[M+H-H2O]+ 1105.3454 297.3
[M+HCOO]- 1167.3463 302.1
[M+CH3COO]- 1181.3620 303.8
[M+Na-2H]- 1143.3228 314.9
[M]+ 1122.3476 313.6
[M]- 1122.3486 313.6
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