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 370.1
[M+Na]+ 1504.6284 383.1
[M+NH4]+ 1499.6730 383.1
[M+K]+ 1520.6024 371.1
[M-H]- 1480.6319 379.1
[M+Na-2H]- 1502.6139 395.1
[M]+ 1481.6387 383.1
[M]- 1481.6397 383.1
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.