CID 461939

Ac-leu-val-phe[chohch2]phe-ile-val-nh2

Structural Information

Molecular Formula
C43H67N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C)O
InChI
InChI=1S/C43H67N7O7/c1-10-28(8)38(43(57)48-36(26(4)5)39(44)53)50-40(54)33(23-31-19-15-12-16-20-31)45-24-35(52)32(22-30-17-13-11-14-18-30)47-42(56)37(27(6)7)49-41(55)34(21-25(2)3)46-29(9)51/h11-20,25-28,32-38,45,52H,10,21-24H2,1-9H3,(H2,44,53)(H,46,51)(H,47,56)(H,48,57)(H,49,55)(H,50,54)/t28-,32-,33-,34-,35+,36-,37-,38-/m0/s1
InChIKey
RTDBFNXXTARGTA-QYOWEKFHSA-N
Compound name
(2S,3S)-2-[[(2S)-2-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

793.5102 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.51748 286.2
[M+Na]+ 816.49942 286.4
[M-H]- 792.50292 293.9
[M+NH4]+ 811.54402 290.5
[M+K]+ 832.47336 279.4
[M+H-H2O]+ 776.50746 262.9
[M+HCOO]- 838.50840 290.5
[M+CH3COO]- 852.52405 317.2
[M+Na-2H]- 814.48487 327.3
[M]+ 793.50965 337.6
[M]- 793.51075 337.6
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.