CID 502964

2-ethylbutanoyl-tbg-nhch(2-cyclopentyl-2-oxodecyl)-co-asp-nhch2ch2c(ch3)3

Structural Information

Molecular Formula
C31H54N4O7
SMILES
CCC(CC)C(=O)N[C@H](C(=O)NC(CC(=O)C1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)NCCC(C)(C)C)C(C)(C)C
InChI
InChI=1S/C31H54N4O7/c1-9-19(10-2)26(39)35-25(31(6,7)8)29(42)34-21(17-23(36)20-13-11-12-14-20)28(41)33-22(18-24(37)38)27(40)32-16-15-30(3,4)5/h19-22,25H,9-18H2,1-8H3,(H,32,40)(H,33,41)(H,34,42)(H,35,39)(H,37,38)/t21?,22-,25+/m0/s1
InChIKey
SBIMRUAGVZHSSK-UALOAUQUSA-N
Compound name
(3S)-3-[[4-cyclopentyl-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxobutanoyl]amino]-4-(3,3-dimethylbutylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.39923 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.40651 227.9
[M+Na]+ 617.38845 244.2
[M-H]- 593.39195 244.2
[M+NH4]+ 612.43305 243.0
[M+K]+ 633.36239 241.5
[M+H-H2O]+ 577.39649 227.3
[M+HCOO]- 639.39743 217.2
[M+CH3COO]- 653.41308 269.8
[M+Na-2H]- 615.37390 220.6
[M]+ 594.39868 222.8
[M]- 594.39978 222.8
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.