CID 56843345

Leucinostatin b, hydrochloride

Structural Information

Molecular Formula
C61H109N11O13
SMILES
CC[C@@H](C)/C=C/C(=O)N1C[C@H](C[C@H]1C(=O)N[C@H](C[C@H](C)CC(CC(=O)CC)O)C(=O)N[C@@H]([C@@H](C(C)C)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCC(=O)N[C@@H](C)CNC)C
InChI
InChI=1S/C61H109N11O13/c1-20-37(9)22-23-48(76)72-33-39(11)30-46(72)54(81)66-45(29-38(10)28-42(74)31-41(73)21-2)52(79)68-49(50(77)36(7)8)55(82)70-60(15,16)57(84)67-43(26-34(3)4)51(78)65-44(27-35(5)6)53(80)69-61(17,18)58(85)71-59(13,14)56(83)63-25-24-47(75)64-40(12)32-62-19/h22-23,34-40,42-46,49-50,62,74,77H,20-21,24-33H2,1-19H3,(H,63,83)(H,64,75)(H,65,78)(H,66,81)(H,67,84)(H,68,79)(H,69,80)(H,70,82)(H,71,85)/b23-22+/t37-,38-,39+,40+,42?,43+,44+,45-,46+,49+,50-/m1/s1
InChIKey
JLDCSWRYRVBFRU-NHWPDZMNSA-N
Compound name
(2S,4S)-N-[(2R,4S)-6-hydroxy-1-[[(2S,3R)-3-hydroxy-4-methyl-1-[[2-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-[[2-methyl-1-[[3-[[(2S)-1-(methylamino)propan-2-yl]amino]-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4R)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1203.8207 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1204.8280 327.5
[M+Na]+ 1226.8099 319.5
[M-H]- 1202.8134 337.0
[M+NH4]+ 1221.8545 328.2
[M+K]+ 1242.7839 315.1
[M+H-H2O]+ 1186.8180 301.9
[M+HCOO]- 1248.8189 327.0
[M+CH3COO]- 1262.8346 328.0
[M+Na-2H]- 1224.7954 371.9
[M]+ 1203.8202 358.2
[M]- 1203.8212 358.2
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.