CID 6476444

(2s,20s,21s,22r,23r,24r,25s,26r,27s)-10-hexahydropyrrolo[1,2-a]pyrazin-2(1h)-yl-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
C50H62N4O13
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)N7CCN8CCCC8C7)O)/C
InChI
InChI=1S/C50H62N4O13/c1-23-12-10-13-24(2)49(62)52-40-44(60)36-35(39-47(40)66-34-21-31(20-32(56)38(34)51-39)54-18-17-53-16-11-14-30(53)22-54)37-46(28(6)43(36)59)67-50(8,48(37)61)64-19-15-33(63-9)25(3)45(65-29(7)55)27(5)42(58)26(4)41(23)57/h10,12-13,15,19-21,23,25-27,30,33,41-42,45,51,56-60H,11,14,16-18,22H2,1-9H3,(H,52,62)/b12-10+,19-15+,24-13-/t23-,25+,26+,27+,30?,33-,41-,42+,45+,50-/m0/s1
InChIKey
TWEPZNCKDDPEEO-LFYNOXLCSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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

926.43134 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.43862 283.8
[M+Na]+ 949.42056 290.5
[M-H]- 925.42406 278.1
[M+NH4]+ 944.46516 284.7
[M+K]+ 965.39450 279.0
[M+H-H2O]+ 909.42860 267.9
[M+HCOO]- 971.42954 285.4
[M+CH3COO]- 985.44519 288.0
[M+Na-2H]- 947.40601 288.9
[M]+ 926.43079 299.2
[M]- 926.43189 299.2
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.