CID 515266

(2s)-2-[[(2s)-2-[[1-[(2s)-2-(1-ethylpropylcarbamoylamino)-3,3-dimethyl-butanoyl]-3-(pyrrolidine-1-carbonyl)pyrrolidine-2-carbonyl]amino]-4-hydroxy-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C32H54N6O9
SMILES
CCC(CC)NC(=O)N[C@H](C(=O)N1CCC(C1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)N2CCCC2)C(C)(C)C
InChI
InChI=1S/C32H54N6O9/c1-8-19(9-2)33-31(47)36-25(32(5,6)7)29(44)38-15-12-20(28(43)37-13-10-11-14-37)24(38)27(42)34-21(17-23(39)40)26(41)35-22(30(45)46)16-18(3)4/h18-22,24-25H,8-17H2,1-7H3,(H,34,42)(H,35,41)(H,39,40)(H,45,46)(H2,33,36,47)/t20?,21-,22-,24?,25+/m0/s1
InChIKey
DSTSPNSXBAVLLD-DZFYUVNBSA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[1-[(2S)-3,3-dimethyl-2-(pentan-3-ylcarbamoylamino)butanoyl]-3-(pyrrolidine-1-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

666.3952 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.40248 243.0
[M+Na]+ 689.38442 242.3
[M-H]- 665.38792 244.8
[M+NH4]+ 684.42902 244.6
[M+K]+ 705.35836 240.4
[M+H-H2O]+ 649.39246 221.6
[M+HCOO]- 711.39340 245.8
[M+CH3COO]- 725.40905 280.0
[M+Na-2H]- 687.36987 264.9
[M]+ 666.39465 270.0
[M]- 666.39575 270.0
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

No patent data available for this compound.