CID 6476585

[(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-morpholin-4-yl-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

Structural Information

Molecular Formula
C42H53N3O12S
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)N6CCOCC6)O)/C
InChI
InChI=1S/C42H53N3O12S/c1-19-11-10-12-20(2)40(52)43-31-35(50)28-27(30-38(31)58-41(44-30)45-14-17-54-18-15-45)29-37(24(6)34(28)49)57-42(8,39(29)51)55-16-13-26(53-9)21(3)36(56-25(7)46)23(5)33(48)22(4)32(19)47/h10-13,16,19,21-23,26,32-33,36,47-50H,14-15,17-18H2,1-9H3,(H,43,52)/b11-10+,16-13+,20-12-/t19-,21+,22+,23+,26-,32-,33+,36+,42-/m0/s1
InChIKey
IVTYCSDBEDSPJN-CHLUTJTPSA-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-morpholin-4-yl-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

823.335 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.34228 261.9
[M+Na]+ 846.32422 270.6
[M-H]- 822.32772 258.7
[M+NH4]+ 841.36882 264.2
[M+K]+ 862.29816 257.7
[M+H-H2O]+ 806.33226 246.0
[M+HCOO]- 868.33320 265.3
[M+CH3COO]- 882.34885 268.5
[M+Na-2H]- 844.30967 269.4
[M]+ 823.33445 280.5
[M]- 823.33555 280.5
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.