CID 515368

(2s)-2-[[(2s)-4-amino-2-[[(2s)-2-[[(2s)-2-(2-ethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C30H52N6O8
SMILES
CCC(CC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
InChI
InChI=1S/C30H52N6O8/c1-8-18(9-2)25(39)35-24(30(5,6)7)28(42)33-20(16-23(38)36-12-10-11-13-36)27(41)32-19(15-22(31)37)26(40)34-21(29(43)44)14-17(3)4/h17-21,24H,8-16H2,1-7H3,(H2,31,37)(H,32,41)(H,33,42)(H,34,40)(H,35,39)(H,43,44)/t19-,20-,21-,24+/m0/s1
InChIKey
NBIHQFCIHPSDAT-IBPRQYQWSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(2-ethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

624.38464 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.39192 223.7
[M+Na]+ 647.37386 243.3
[M-H]- 623.37736 244.3
[M+NH4]+ 642.41846 241.2
[M+K]+ 663.34780 238.4
[M+H-H2O]+ 607.38190 225.8
[M+HCOO]- 669.38284 204.2
[M+CH3COO]- 683.39849 278.3
[M+Na-2H]- 645.35931 267.9
[M]+ 624.38409 215.6
[M]- 624.38519 215.6
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.