CID 71457656

Kibdelomycin a

Structural Information

Molecular Formula
C43H58Cl2N4O14
SMILES
C[C@H]1C=C[C@H]2[C@@H](CCC(=C)[C@@H]2C1/C(=C/3\C(=O)[C@@H](N(C3=O)[C@@H]4[C@H]([C@H]([C@H]([C@H](O4)C)OC(=O)N)OC(=O)C)OC)C(C)C)/O)O[C@H]5C[C@]([C@@H]([C@H](O5)C)O)([C@H](C)NC(=O)C6=C(C(=CN6)Cl)Cl)O
InChI
InChI=1S/C43H58Cl2N4O14/c1-16(2)32-34(52)29(40(55)49(32)41-37(58-9)36(61-22(8)50)35(19(5)60-41)63-42(46)56)33(51)28-18(4)10-12-23-25(13-11-17(3)27(23)28)62-26-14-43(57,38(53)20(6)59-26)21(7)48-39(54)31-30(45)24(44)15-47-31/h10,12,15-16,18-21,23,25-28,32,35-38,41,47,51,53,57H,3,11,13-14H2,1-2,4-9H3,(H2,46,56)(H,48,54)/b33-29-/t18-,19+,20+,21-,23-,25+,26-,27-,28?,32-,35-,36-,37-,38+,41-,43+/m0/s1
InChIKey
ZPMXCTSMZFCELU-DEIVJSAASA-N
Compound name
[(2S,3S,4S,5S,6R)-2-[(3Z,5S)-3-[[(2S,4aR,5R,8aS)-5-[(2R,4R,5R,6R)-4-[(1S)-1-[(3,4-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-methyl-8-methylidene-2,4a,5,6,7,8a-hexahydro-1H-naphthalen-1-yl]-hydroxymethylidene]-2,4-dioxo-5-propan-2-ylpyrrolidin-1-yl]-5-carbamoyloxy-3-methoxy-6-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

924.33264 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.33992 261.0
[M+Na]+ 947.32186 263.2
[M-H]- 923.32536 261.8
[M+NH4]+ 942.36646 263.1
[M+K]+ 963.29580 260.5
[M+H-H2O]+ 907.32990 248.6
[M+HCOO]- 969.33084 264.2
[M+CH3COO]- 983.34649 267.5
[M+Na-2H]- 945.30731 285.4
[M]+ 924.33209 277.9
[M]- 924.33319 277.9
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

patents stripe