CID 501760

Phch2ch2co-smc(o)-(2s, 3s)-ahpba-pro-ile-val-nh2

Structural Information

Molecular Formula
C39H62N6O7S
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](CSC)NC(=O)CCC3=CC=CC=C3)O
InChI
InChI=1S/C39H62N6O7S/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
ITRIRRVBPHIQHK-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-[[(2R)-3-methylsulfanyl-2-(3-phenylpropanoylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.44006 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.44734 271.0
[M+Na]+ 781.42928 272.9
[M-H]- 757.43278 275.0
[M+NH4]+ 776.47388 274.6
[M+K]+ 797.40322 268.4
[M+H-H2O]+ 741.43732 248.7
[M+HCOO]- 803.43826 275.1
[M+CH3COO]- 817.45391 300.0
[M+Na-2H]- 779.41473 301.9
[M]+ 758.43951 313.8
[M]- 758.44061 313.8
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.