CID 6476511

[tetrahydroxy-methoxy-heptamethyl-(n-methylanilino)-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C45H54N4O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2NC(=N5)N(C)C6=CC=CC=C6)O)/C
InChI
InChI=1S/C45H54N4O11/c1-21-15-14-16-22(2)43(56)46-35-34-33(47-44(48-34)49(9)28-17-12-11-13-18-28)30-31(39(35)54)38(53)26(6)41-32(30)42(55)45(8,60-41)58-20-19-29(57-10)23(3)40(59-27(7)50)25(5)37(52)24(4)36(21)51/h11-21,23-25,29,36-37,40,51-54H,1-10H3,(H,46,56)(H,47,48)/b15-14+,20-19+,22-16-/t21-,23+,24+,25+,29-,36-,37+,40+,45-/m0/s1
InChIKey
ZYFGRWSCAXFFPR-BYCHUTCZSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-28-(N-methylanilino)-6,23-dioxo-8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

826.3789 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.38618 274.5
[M+Na]+ 849.36812 283.7
[M-H]- 825.37162 272.8
[M+NH4]+ 844.41272 277.1
[M+K]+ 865.34206 269.5
[M+H-H2O]+ 809.37616 254.5
[M+HCOO]- 871.37710 278.0
[M+CH3COO]- 885.39275 280.8
[M+Na-2H]- 847.35357 282.7
[M]+ 826.37835 296.9
[M]- 826.37945 296.9
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

No patent data available for this compound.