CID 6476582

9,4-(epoxy[1,11,13]pentadecatrienoimino)furo[2',3':7,8]naphtho[1,2-d]thiazole-10,26(9h)-dione, 16-(acetyloxy)-2-(dibutylamino)-5,6,18,20-tetrahydroxy-14-methoxy-7,9,15,17,19,21,25-heptamethyl-, (9s,14s,15r,16s,17r,18r,19r,20s,21s)-

Structural Information

Molecular Formula
C46H63N3O11S
SMILES
CCCCN(CCCC)C1=NC2=C(S1)C3=C(C4=C2C5=C(C(=C4O)C)O[C@@](C5=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N3)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C46H63N3O11S/c1-12-14-20-49(21-15-13-2)45-48-34-31-32-38(53)28(8)41-33(31)43(55)46(10,60-41)58-22-19-30(57-11)25(5)40(59-29(9)50)27(7)37(52)26(6)36(51)23(3)17-16-18-24(4)44(56)47-35(39(32)54)42(34)61-45/h16-19,22-23,25-27,30,36-37,40,51-54H,12-15,20-21H2,1-11H3,(H,47,56)/b17-16+,22-19+,24-18-/t23-,25+,26+,27+,30-,36-,37+,40+,46-/m0/s1
InChIKey
CXYJAZGRGRHTIK-LCXXNDPASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-28-(dibutylamino)-2,15,17,32-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[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

865.41833 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 866.42561 280.0
[M+Na]+ 888.40755 290.2
[M-H]- 864.41105 279.7
[M+NH4]+ 883.45215 283.4
[M+K]+ 904.38149 275.6
[M+H-H2O]+ 848.41559 262.4
[M+HCOO]- 910.41653 284.2
[M+CH3COO]- 924.43218 286.9
[M+Na-2H]- 886.39300 291.6
[M]+ 865.41778 303.6
[M]- 865.41888 303.6
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.