CID 6476584

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

Structural Information

Molecular Formula
C43H55N3O11S
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=C2SC(=N5)N6CCCCC6)O)/C
InChI
InChI=1S/C43H55N3O11S/c1-20-14-13-15-21(2)41(53)44-32-36(51)29-28(31-39(32)58-42(45-31)46-17-11-10-12-18-46)30-38(25(6)35(29)50)57-43(8,40(30)52)55-19-16-27(54-9)22(3)37(56-26(7)47)24(5)34(49)23(4)33(20)48/h13-16,19-20,22-24,27,33-34,37,48-51H,10-12,17-18H2,1-9H3,(H,44,53)/b14-13+,19-16+,21-15-/t20-,22+,23+,24+,27-,33-,34+,37+,43-/m0/s1
InChIKey
WBCKIRHTRRFDDF-PQDFOCMTSA-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-6,23-dioxo-28-piperidin-1-yl-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

821.3557 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.36298 268.3
[M+Na]+ 844.34492 278.0
[M-H]- 820.34842 265.2
[M+NH4]+ 839.38952 270.5
[M+K]+ 860.31886 263.4
[M+H-H2O]+ 804.35296 249.8
[M+HCOO]- 866.35390 271.6
[M+CH3COO]- 880.36955 274.7
[M+Na-2H]- 842.33037 274.4
[M]+ 821.35515 287.1
[M]- 821.35625 287.1
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.