CID 3059878

77368-74-2

Structural Information

Molecular Formula
C60H93N19O26S2
SMILES
CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCN(C)C)O)NC(=O)C(C(C)O)NC(=O)CC(C(C)NC(=O)C(C(C4=CN=CN4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)C(CC(=O)N)NCC(C(=O)N)N)N)C)O)O)O)N
InChI
InChI=1S/C60H93N19O26S2/c1-19-34(75-49(77-47(19)64)24(10-31(62)84)69-12-23(61)48(65)93)51(95)76-36(44(25-13-67-18-70-25)102-59-46(40(89)37(86)29(14-80)101-59)103-58-42(91)45(104-60(66)98)38(87)30(15-81)100-58)53(97)71-20(2)28(83)11-32(85)74-35(21(3)82)52(96)78-54(105-57-41(90)39(88)33(63)22(4)99-57)43(92)56-73-27(17-107-56)55-72-26(16-106-55)50(94)68-8-7-9-79(5)6/h13,16-18,20-24,28-30,33,35-46,54,57-59,69,80-83,86-92H,7-12,14-15,61,63H2,1-6H3,(H2,62,84)(H2,65,93)(H2,66,98)(H,67,70)(H,68,94)(H,71,97)(H,74,85)(H,76,95)(H,78,96)(H2,64,75,77)
InChIKey
RCZBMUFHTMUAQC-UHFFFAOYSA-N
Compound name
[2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[[5-[[1-[[1-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-2-[4-[4-[3-(dimethylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1559.598 Da
Monoisotopic Mass

-11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1560.6053 377.0
[M+Na]+ 1582.5872 389.9
[M+NH4]+ 1577.6318 390.1
[M+K]+ 1598.5612 378.8
[M-H]- 1558.5907 386.6
[M+Na-2H]- 1580.5727 403.9
[M]+ 1559.5975 390.4
[M]- 1559.5985 390.4
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.