CID 501759

Phch2ch2co-ser(me)-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C39H62N6O8
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2CCCCC2)NC(=O)[C@H](COC)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C39H62N6O8/c1-6-25(4)33(38(51)43-32(24(2)3)35(40)48)44-37(50)30-18-13-21-45(30)39(52)34(47)28(22-27-16-11-8-12-17-27)42-36(49)29(23-53-5)41-31(46)20-19-26-14-9-7-10-15-26/h7,9-10,14-15,24-25,27-30,32-34,47H,6,8,11-13,16-23H2,1-5H3,(H2,40,48)(H,41,46)(H,42,49)(H,43,51)(H,44,50)/t25-,28+,29+,30+,32+,33+,34+/m1/s1
InChIKey
DFOFSRPSHMFKNY-UYCHLWRSSA-N
Compound name
(2S)-N-[(2S,3R)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-3-methoxy-2-(3-phenylpropanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.4629 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.47018 269.1
[M+Na]+ 765.45212 268.7
[M-H]- 741.45562 272.3
[M+NH4]+ 760.49672 271.5
[M+K]+ 781.42606 265.3
[M+H-H2O]+ 725.46016 245.6
[M+HCOO]- 787.46110 272.1
[M+CH3COO]- 801.47675 299.6
[M+Na-2H]- 763.43757 299.3
[M]+ 742.46235 305.6
[M]- 742.46345 305.6
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.