CID 513000

(2s)-2-[[(2s)-4-hydroxy-2-[[(2s)-2-[[(2s)-3-methyl-2-[[(2s)-3-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-yl-butanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C38H58N6O10
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C38H58N6O10/c1-7-24(6)33(42-29(45)16-15-25-13-9-8-10-14-25)37(52)43-32(23(4)5)36(51)40-26(20-30(46)44-17-11-12-18-44)34(49)39-27(21-31(47)48)35(50)41-28(38(53)54)19-22(2)3/h8-10,13-14,22-24,26-28,32-33H,7,11-12,15-21H2,1-6H3,(H,39,49)(H,40,51)(H,41,50)(H,42,45)(H,43,52)(H,47,48)(H,53,54)/t24?,26-,27-,28-,32-,33-/m0/s1
InChIKey
BZKXKMDRRYJXNM-MHAUMHCESA-N
Compound name
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)pentanoyl]amino]butanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

758.42145 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.42873 266.1
[M+Na]+ 781.41067 264.2
[M-H]- 757.41417 271.6
[M+NH4]+ 776.45527 268.7
[M+K]+ 797.38461 259.7
[M+H-H2O]+ 741.41871 243.0
[M+HCOO]- 803.41965 269.3
[M+CH3COO]- 817.43530 300.1
[M+Na-2H]- 779.39612 297.5
[M]+ 758.42090 305.2
[M]- 758.42200 305.2
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.