CID 135459697

Chembl3246536

Structural Information

Molecular Formula
C50H62BrN5O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/NC(=O)CN5CCN(CC5)C6=CC=C(C=C6)Br)/C
InChI
InChI=1S/C50H62BrN5O13/c1-25-11-10-12-26(2)49(65)53-40-34(23-52-54-36(58)24-55-18-20-56(21-19-55)33-15-13-32(51)14-16-33)44(62)37-38(45(40)63)43(61)30(6)47-39(37)48(64)50(8,69-47)67-22-17-35(66-9)27(3)46(68-31(7)57)29(5)42(60)28(4)41(25)59/h10-17,22-23,25,27-29,35,41-42,46,59-63H,18-21,24H2,1-9H3,(H,53,65)(H,54,58)/b11-10+,22-17+,26-12-,52-23+/t25-,27+,28+,29+,35-,41-,42+,46+,50-/m0/s1
InChIKey
GSIQJQHUVDEKNQ-JQERTPCMSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[[2-[4-(4-bromophenyl)piperazin-1-yl]acetyl]hydrazinylidene]methyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1019.3527 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1020.3600 296.4
[M+Na]+ 1042.3419 302.0
[M-H]- 1018.3454 291.7
[M+NH4]+ 1037.3865 296.8
[M+K]+ 1058.3159 287.9
[M+H-H2O]+ 1002.3500 281.1
[M+HCOO]- 1064.3509 297.3
[M+CH3COO]- 1078.3666 299.2
[M+Na-2H]- 1040.3274 300.2
[M]+ 1019.3522 310.7
[M]- 1019.3532 310.7
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.