CID 3059877

77368-73-1

Structural Information

Molecular Formula
C58H89N19O26S2
SMILES
CC1C(C(C(C(O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCN)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/C58H89N19O26S2/c1-17-32(74-47(76-45(17)63)22(8-29(61)82)68-10-21(60)46(64)91)49(93)75-34(42(23-11-66-16-69-23)100-57-44(38(87)35(84)27(12-78)99-57)101-56-40(89)43(102-58(65)96)36(85)28(13-79)98-56)51(95)70-18(2)26(81)9-30(83)73-33(19(3)80)50(94)77-52(103-55-39(88)37(86)31(62)20(4)97-55)41(90)54-72-25(15-105-54)53-71-24(14-104-53)48(92)67-7-5-6-59/h11,14-16,18-22,26-28,31,33-44,52,55-57,68,78-81,84-90H,5-10,12-13,59-60,62H2,1-4H3,(H2,61,82)(H2,64,91)(H2,65,96)(H,66,69)(H,67,92)(H,70,95)(H,73,83)(H,75,93)(H,77,94)(H2,63,74,76)
InChIKey
IOXGXLCGVCYVSJ-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-aminopropylcarbamoyl)-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

2
Patents

1531.5668 Da
Monoisotopic Mass

-12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1532.5741 371.2
[M+Na]+ 1554.5560 383.9
[M+NH4]+ 1549.6006 384.2
[M+K]+ 1570.5300 372.9
[M-H]- 1530.5595 380.5
[M+Na-2H]- 1552.5415 397.6
[M]+ 1531.5663 384.3
[M]- 1531.5673 384.3
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