CID 6476436

(2s,20s,21s,22r,23r,24r,25s,26r,27s)-5,6,12,21,23-pentahydroxy-10-(4-isobutyl-1-piperazinyl)-27-methoxy-2,4,16,20,22,24,26-heptamethyl-1,15-dioxo-1,2-dihydro-13h-2,7-(epoxy[1,11,13]pentadecatrienoimino)[1]benzofuro[4,5-a]phenoxazin-25-yl acetate

Structural Information

Molecular Formula
C51H66N4O13
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=C2OC6=CC(=CC(=C6N5)O)N7CCN(CC7)CC(C)C)O)/C
InChI
InChI=1S/C51H66N4O13/c1-24(2)23-54-16-18-55(19-17-54)32-21-33(57)39-35(22-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-20-15-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)25(3)13-12-14-26(4)50(63)53-41(48)45(37)61/h12-15,20-22,24-25,27-29,34,42-43,46,52,57-61H,16-19,23H2,1-11H3,(H,53,63)/b13-12+,20-15+,26-14-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1
InChIKey
KYHFXYMJMNZKRT-HTQYORAHSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32,37-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-6,23-dioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,25(37),26(35),28,30,32-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

942.46265 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.46993 287.0
[M+Na]+ 965.45187 293.5
[M-H]- 941.45537 281.2
[M+NH4]+ 960.49647 287.7
[M+K]+ 981.42581 276.7
[M+H-H2O]+ 925.45991 270.3
[M+HCOO]- 987.46085 288.4
[M+CH3COO]- 1001.4765 291.1
[M+Na-2H]- 963.43732 296.8
[M]+ 942.46210 305.0
[M]- 942.46320 305.0
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.