CID 42615174

Chembl1616008

Structural Information

Molecular Formula
C67H103N5O19
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H]\2C[C@H]3[C@@H]([C@H](C[C@](O3)(C[C@H](C[C@H](C[C@H](C[C@H](CC(=O)C[C@H](CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)[C@@H](C)CCC(CC(=O)C4=CC=C(C=C4)NC)O)O)O)O)O)O)O)O)C(=O)NCCN(C)C)O)NC(=O)CN(C)C)O
InChI
InChI=1S/C67H103N5O19/c1-42-21-19-17-15-13-11-9-10-12-14-16-18-20-22-54(89-66-63(85)61(62(84)44(3)88-66)70-58(82)41-72(7)8)38-57-60(65(86)69-29-30-71(5)6)56(81)40-67(87,91-57)39-53(79)35-51(77)33-49(75)31-48(74)32-50(76)34-52(78)37-59(83)90-64(42)43(2)23-28-47(73)36-55(80)45-24-26-46(68-4)27-25-45/h9-22,24-27,42-44,47-49,51-54,56-57,60-64,66,68,73-75,77-79,81,84-85,87H,23,28-41H2,1-8H3,(H,69,86)(H,70,82)/b10-9+,13-11+,14-12+,17-15+,18-16+,21-19+,22-20+/t42?,43-,44+,47?,48+,49-,51-,52+,53-,54-,56-,57-,60+,61-,62+,63-,64?,66-,67+/m0/s1
InChIKey
UJGVOBAKMNJQEV-SBUJTFOESA-N
Compound name
(1R,3S,5S,7R,9R,13R,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-[[2-(dimethylamino)acetyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-N-[2-(dimethylamino)ethyl]-1,3,5,7,9,13,37-heptahydroxy-17-[(2S)-5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

17
References

70
Patents

1281.7247 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1282.7320 354.3
[M+Na]+ 1304.7139 355.8
[M-H]- 1280.7174 357.7
[M+NH4]+ 1299.7585 355.0
[M+K]+ 1320.6879 341.5
[M+H-H2O]+ 1264.7220 322.8
[M+HCOO]- 1326.7229 353.9
[M+CH3COO]- 1340.7386 354.7
[M+Na-2H]- 1302.6994 389.1
[M]+ 1281.7242 375.5
[M]- 1281.7252 375.5
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.