CID 6450280

Leucinostatin

Structural Information

Molecular Formula
C58H102N10O13
SMILES
CC[C@H](C)/C=C/C(=O)N1CC(C[C@H]1C(=O)N[C@@H](CC(C)CC(CC(=O)CC)O)C(=O)N[C@@H](C(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)NCCCC(=O)N)C
InChI
InChI=1S/C58H102N10O13/c1-18-35(9)22-23-45(72)68-31-37(11)29-43(68)51(77)62-42(28-36(10)27-39(70)30-38(69)19-2)49(75)64-46(47(73)34(7)8)52(78)66-57(14,15)54(80)63-40(25-32(3)4)48(74)61-41(26-33(5)6)50(76)65-58(16,17)55(81)67-56(12,13)53(79)60-24-20-21-44(59)71/h22-23,32-37,39-43,46-47,70,73H,18-21,24-31H2,1-17H3,(H2,59,71)(H,60,79)(H,61,74)(H,62,77)(H,63,80)(H,64,75)(H,65,76)(H,66,78)(H,67,81)/b23-22+/t35-,36?,37?,39?,40-,41-,42-,43-,46-,47?/m0/s1
InChIKey
GWAKUJDAJHEQBU-CXMBYJBLSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[(4-amino-4-oxobutyl)amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-6-hydroxy-4-methyl-1,8-dioxodecan-2-yl]-4-methyl-1-[(E,4S)-4-methylhex-2-enoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

18
Patents

1146.7628 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1147.7701 316.0
[M+Na]+ 1169.7520 309.0
[M-H]- 1145.7555 325.3
[M+NH4]+ 1164.7966 317.1
[M+K]+ 1185.7260 304.2
[M+H-H2O]+ 1129.7601 291.0
[M+HCOO]- 1191.7610 316.3
[M+CH3COO]- 1205.7767 317.6
[M+Na-2H]- 1167.7375 359.1
[M]+ 1146.7623 348.2
[M]- 1146.7633 348.2
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