CID 3059876

77368-72-0

Structural Information

Molecular Formula
C57H87N19O26S2
SMILES
CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCN)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/C57H87N19O26S2/c1-16-31(73-46(75-44(16)62)21(7-28(60)81)67-9-20(59)45(63)90)48(92)74-33(41(22-10-65-15-68-22)99-56-43(37(86)34(83)26(11-77)98-56)100-55-39(88)42(101-57(64)95)35(84)27(12-78)97-55)50(94)69-17(2)25(80)8-29(82)72-32(18(3)79)49(93)76-51(102-54-38(87)36(85)30(61)19(4)96-54)40(89)53-71-24(14-104-53)52-70-23(13-103-52)47(91)66-6-5-58/h10,13-15,17-21,25-27,30,32-43,51,54-56,67,77-80,83-89H,5-9,11-12,58-59,61H2,1-4H3,(H2,60,81)(H2,63,90)(H2,64,95)(H,65,68)(H,66,91)(H,69,94)(H,72,82)(H,74,92)(H,76,93)(H2,62,73,75)
InChIKey
NZHOIRNVDWJTQJ-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-(2-aminoethylcarbamoyl)-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

3
Patents

1517.5511 Da
Monoisotopic Mass

-13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1518.5584 368.8
[M+Na]+ 1540.5403 381.5
[M+NH4]+ 1535.5849 381.7
[M+K]+ 1556.5143 370.6
[M-H]- 1516.5438 378.1
[M+Na-2H]- 1538.5258 395.3
[M]+ 1517.5506 381.8
[M]- 1517.5516 381.8
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

patents stripe