CID 46871879

Trichoderin b

Structural Information

Molecular Formula
C59H108N10O12
SMILES
CCCCCCCC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@H](C)C[C@@H](CC(=O)CC)O)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)CN(C)CCO
InChI
InChI=1S/C59H108N10O12/c1-19-21-22-23-24-25-27-39(8)51(77)69-29-26-28-44(69)48(74)61-43(33-38(7)32-42(72)34-41(71)20-2)47(73)64-58(14,15)54(80)67-57(12,13)53(79)63-45(36(3)4)49(75)62-46(37(5)6)50(76)65-59(16,17)55(81)66-56(10,11)52(78)60-40(9)35-68(18)30-31-70/h36-40,42-46,70,72H,19-35H2,1-18H3,(H,60,78)(H,61,74)(H,62,75)(H,63,79)(H,64,73)(H,65,76)(H,66,81)(H,67,80)/t38-,39-,40+,42+,43+,44+,45+,46+/m1/s1
InChIKey
KBWBVJMZIOXEBP-ULIOYMGRSA-N
Compound name
(2S)-N-[(2S,4S,6S)-6-hydroxy-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[1-[[(2S)-1-[2-hydroxyethyl(methyl)amino]propan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1,8-dioxodecan-2-yl]-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1148.8148 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1149.8221 309.5
[M+Na]+ 1171.8040 304.5
[M-H]- 1147.8075 318.0
[M+NH4]+ 1166.8486 311.1
[M+K]+ 1187.7780 298.3
[M+H-H2O]+ 1131.8121 285.0
[M+HCOO]- 1193.8130 310.5
[M+CH3COO]- 1207.8287 312.0
[M+Na-2H]- 1169.7895 352.7
[M]+ 1148.8143 342.8
[M]- 1148.8153 342.8
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.