CID 3059880

77368-77-5

Structural Information

Molecular Formula
C59H91N19O26S2
SMILES
CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCNC)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/C59H91N19O26S2/c1-18-33(75-48(77-46(18)63)23(9-30(61)83)69-11-22(60)47(64)92)50(94)76-35(43(24-12-67-17-70-24)101-58-45(39(88)36(85)28(13-79)100-58)102-57-41(90)44(103-59(65)97)37(86)29(14-80)99-57)52(96)71-19(2)27(82)10-31(84)74-34(20(3)81)51(95)78-53(104-56-40(89)38(87)32(62)21(4)98-56)42(91)55-73-26(16-106-55)54-72-25(15-105-54)49(93)68-8-6-7-66-5/h12,15-17,19-23,27-29,32,34-45,53,56-58,66,69,79-82,85-91H,6-11,13-14,60,62H2,1-5H3,(H2,61,83)(H2,64,92)(H2,65,97)(H,67,70)(H,68,93)(H,71,96)(H,74,84)(H,76,94)(H,78,95)(H2,63,75,77)
InChIKey
CVLZYFXMGKWINC-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-hydroxy-2-[4-[4-[3-(methylamino)propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]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

1545.5824 Da
Monoisotopic Mass

-12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1546.5897 373.8
[M+Na]+ 1568.5716 386.5
[M+NH4]+ 1563.6162 386.8
[M+K]+ 1584.5456 375.5
[M-H]- 1544.5751 383.2
[M+Na-2H]- 1566.5571 400.2
[M]+ 1545.5819 386.9
[M]- 1545.5829 386.9
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.