CID 6476583

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-pyrrolidinyl)-, (9s,14s,15r,16s,17r,18r,19r,20s,21s)-

Structural Information

Molecular Formula
C42H53N3O11S
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)N6CCCC6)O)/C
InChI
InChI=1S/C42H53N3O11S/c1-19-13-12-14-20(2)40(52)43-31-35(50)28-27(30-38(31)57-41(44-30)45-16-10-11-17-45)29-37(24(6)34(28)49)56-42(8,39(29)51)54-18-15-26(53-9)21(3)36(55-25(7)46)23(5)33(48)22(4)32(19)47/h12-15,18-19,21-23,26,32-33,36,47-50H,10-11,16-17H2,1-9H3,(H,43,52)/b13-12+,18-15+,20-14-/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1
InChIKey
VDCWBKSADLPPOZ-NSUWNARESA-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-pyrrolidin-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

807.3401 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.34738 263.4
[M+Na]+ 830.32932 273.7
[M-H]- 806.33282 261.8
[M+NH4]+ 825.37392 266.3
[M+K]+ 846.30326 262.7
[M+H-H2O]+ 790.33736 245.4
[M+HCOO]- 852.33830 267.4
[M+CH3COO]- 866.35395 270.5
[M+Na-2H]- 828.31477 266.4
[M]+ 807.33955 281.6
[M]- 807.34065 281.6
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.