CID 6476437

(2s,20s,21s,22r,23r,24r,25s,26r,27s)-10-[4-(cyclopropylmethyl)-1-piperazinyl]-5,6,12,21,23-pentahydroxy-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
C51H64N4O13
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)CC8CC8)O)/C
InChI
InChI=1S/C51H64N4O13/c1-24-11-10-12-25(2)50(63)53-41-45(61)37-36(40-48(41)67-35-22-32(21-33(57)39(35)52-40)55-18-16-54(17-19-55)23-31-13-14-31)38-47(29(6)44(37)60)68-51(8,49(38)62)65-20-15-34(64-9)26(3)46(66-30(7)56)28(5)43(59)27(4)42(24)58/h10-12,15,20-22,24,26-28,31,34,42-43,46,52,57-61H,13-14,16-19,23H2,1-9H3,(H,53,63)/b11-10+,20-15+,25-12-/t24-,26+,27+,28+,34-,42-,43+,46+,51-/m0/s1
InChIKey
SPSOGZDTXLOVLL-BTFCEKDCSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-1-yl]-2,15,17,32,37-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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

940.44696 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.45424 270.3
[M+Na]+ 963.43618 279.2
[M-H]- 939.43968 264.7
[M+NH4]+ 958.48078 271.5
[M+K]+ 979.41012 262.4
[M+H-H2O]+ 923.44422 251.9
[M+HCOO]- 985.44516 272.7
[M+CH3COO]- 999.46081 275.6
[M+Na-2H]- 961.42163 281.0
[M]+ 940.44641 286.3
[M]- 940.44751 286.3
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.