CID 6476443

(2s,20s,21s,22r,23r,24r,25s,26r,27s)-5,6,12,21,23-pentahydroxy-27-methoxy-2,4,16,20,22,24,26-heptamethyl-10-[4-(3-methyl-2-butenyl)-1-piperazinyl]-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
C52H66N4O13
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)C)O)/C
InChI
InChI=1S/C52H66N4O13/c1-25(2)15-17-55-18-20-56(21-19-55)33-23-34(58)40-36(24-33)68-49-41(53-40)37-38-45(61)31(8)48-39(37)50(63)52(10,69-48)66-22-16-35(65-11)28(5)47(67-32(9)57)30(7)44(60)29(6)43(59)26(3)13-12-14-27(4)51(64)54-42(49)46(38)62/h12-16,22-24,26,28-30,35,43-44,47,53,58-62H,17-21H2,1-11H3,(H,54,64)/b13-12+,22-16+,27-14-/t26-,28+,29+,30+,35-,43-,44+,47+,52-/m0/s1
InChIKey
FBZJDYKWWKSQBZ-PMMTUQPOSA-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-(3-methylbut-2-enyl)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

954.46265 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.46993 288.1
[M+Na]+ 977.45187 294.5
[M-H]- 953.45537 282.5
[M+NH4]+ 972.49647 288.8
[M+K]+ 993.42581 277.7
[M+H-H2O]+ 937.45991 271.3
[M+HCOO]- 999.46085 289.5
[M+CH3COO]- 1013.4765 292.1
[M+Na-2H]- 975.43732 297.9
[M]+ 954.46210 306.1
[M]- 954.46320 306.1
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.