CID 6476476

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-9-{2-[2,5-bis(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethoxy}-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-21-yl acetate

Structural Information

Molecular Formula
C45H60N2O15
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(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)C)O)OCC(=O)N5C(CCC5CO)CO)/C
InChI
InChI=1S/C45H60N2O15/c1-21-11-10-12-22(2)44(57)46-30-17-32(59-20-33(51)47-28(18-48)13-14-29(47)19-49)34-35(40(30)55)39(54)26(6)42-36(34)43(56)45(8,62-42)60-16-15-31(58-9)23(3)41(61-27(7)50)25(5)38(53)24(4)37(21)52/h10-12,15-17,21,23-25,28-29,31,37-38,41,48-49,52-55H,13-14,18-20H2,1-9H3,(H,46,57)/b11-10+,16-15+,22-12-/t21-,23+,24+,25+,28?,29?,31-,37-,38+,41+,45-/m0/s1
InChIKey
LUKIMEXQPDPFDV-YUGIOFQOSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-27-[2-[2,5-bis(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]-2,15,17,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.39935 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.40663 282.8
[M+Na]+ 891.38857 288.7
[M-H]- 867.39207 279.2
[M+NH4]+ 886.43317 283.4
[M+K]+ 907.36251 276.8
[M+H-H2O]+ 851.39661 268.1
[M+HCOO]- 913.39755 284.3
[M+CH3COO]- 927.41320 286.6
[M+Na-2H]- 889.37402 282.3
[M]+ 868.39880 292.6
[M]- 868.39990 292.6
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.