CID 84066

Bleomycin bapp

Structural Information

Molecular Formula
C60H95N19O21S2
SMILES
CCCCNCCCNCCCNC(=O)C1=CSC(=N1)C2=CSC(=N2)CCNC(=O)C(C(C)O)NC(=O)C(C)C(C(C)NC(=O)C(C(C3=CN=CN3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)OC(=O)N)O)NC(=O)C6=C(C(=NC(=N6)C(CC(=O)N)NCC(C(=O)N)N)N)C)O
InChI
InChI=1S/C60H95N19O21S2/c1-6-7-11-66-12-8-13-67-14-9-15-69-53(91)32-22-102-57(75-32)33-23-101-37(74-33)10-16-70-54(92)39(28(5)82)77-52(90)26(3)41(84)27(4)73-56(94)40(78-55(93)38-25(2)49(63)79-51(76-38)30(17-36(62)83)71-18-29(61)50(64)89)46(31-19-68-24-72-31)98-59-48(44(87)42(85)34(20-80)97-59)99-58-45(88)47(100-60(65)95)43(86)35(21-81)96-58/h19,22-24,26-30,34-35,39-48,58-59,66-67,71,80-82,84-88H,6-18,20-21,61H2,1-5H3,(H2,62,83)(H2,64,89)(H2,65,95)(H,68,72)(H,69,91)(H,70,92)(H,73,94)(H,77,90)(H,78,93)(H2,63,76,79)
InChIKey
FLFCXZBJUUSBFH-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-[2-[4-[4-[3-[3-(butylamino)propylamino]propylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-4-methyl-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

1
References

0
Patents

1481.6392 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1482.6465 397.2
[M+Na]+ 1504.6284 390.8
[M-H]- 1480.6319 400.9
[M+NH4]+ 1499.6730 395.8
[M+K]+ 1520.6024 396.2
[M+H-H2O]+ 1464.6365 374.1
[M+HCOO]- 1526.6374 392.1
[M+CH3COO]- 1540.6531 390.7
[M+Na-2H]- 1502.6139 425.1
[M]+ 1481.6387 411.0
[M]- 1481.6397 411.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.