CID 6476586

[(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-(4-methylpiperazin-1-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
C43H56N4O11S
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)N6CCN(CC6)C)O)/C
InChI
InChI=1S/C43H56N4O11S/c1-20-12-11-13-21(2)41(54)44-32-36(52)29-28(31-39(32)59-42(45-31)47-17-15-46(9)16-18-47)30-38(25(6)35(29)51)58-43(8,40(30)53)56-19-14-27(55-10)22(3)37(57-26(7)48)24(5)34(50)23(4)33(20)49/h11-14,19-20,22-24,27,33-34,37,49-52H,15-18H2,1-10H3,(H,44,54)/b12-11+,19-14+,21-13-/t20-,22+,23+,24+,27-,33-,34+,37+,43-/m0/s1
InChIKey
KENWGUUEDKQWPN-CGVAUTMASA-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-(4-methylpiperazin-1-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

836.36664 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.37392 267.0
[M+Na]+ 859.35586 276.6
[M-H]- 835.35936 262.6
[M+NH4]+ 854.40046 268.8
[M+K]+ 875.32980 260.6
[M+H-H2O]+ 819.36390 248.7
[M+HCOO]- 881.36484 269.9
[M+CH3COO]- 895.38049 273.0
[M+Na-2H]- 857.34131 271.3
[M]+ 836.36609 285.4
[M]- 836.36719 285.4
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.