CID 135459672

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-8-{(e)-[(2e)-(hexahydro-1h-azepin-1-ylmethylene)hydrazono]methyl}-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-21-yl acetate

Structural Information

Molecular Formula
C45H60N4O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(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)C)O)O)/C=N/N=C/N5CCCCCC5)/C
InChI
InChI=1S/C45H60N4O12/c1-23-15-14-16-24(2)44(57)48-35-30(21-46-47-22-49-18-12-10-11-13-19-49)39(54)32-33(40(35)55)38(53)28(6)42-34(32)43(56)45(8,61-42)59-20-17-31(58-9)25(3)41(60-29(7)50)27(5)37(52)26(4)36(23)51/h14-17,20-23,25-27,31,36-37,41,51-55H,10-13,18-19H2,1-9H3,(H,48,57)/b15-14+,20-17+,24-16-,46-21+,47-22+/t23-,25+,26+,27+,31-,36-,37+,41+,45-/m0/s1
InChIKey
YAIHIBRUMCMVSP-YKGXXYEOSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-azepan-1-ylmethylidenehydrazinylidene]methyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

848.4208 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.42808 275.4
[M+Na]+ 871.41002 275.4
[M-H]- 847.41352 267.5
[M+NH4]+ 866.45462 272.7
[M+K]+ 887.38396 256.3
[M+H-H2O]+ 831.41806 256.8
[M+HCOO]- 893.41900 273.8
[M+CH3COO]- 907.43465 276.3
[M+Na-2H]- 869.39547 277.1
[M]+ 848.42025 283.7
[M]- 848.42135 283.7
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.