CID 5481560

Pivgaetf

Structural Information

Molecular Formula
C39H60N8O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2CCCN2
InChI
InChI=1S/C39H60N8O12/c1-7-21(4)31(46-34(53)25-14-11-17-40-25)37(56)45-30(20(2)3)36(55)41-19-28(49)42-22(5)33(52)43-26(15-16-29(50)51)35(54)47-32(23(6)48)38(57)44-27(39(58)59)18-24-12-9-8-10-13-24/h8-10,12-13,20-23,25-27,30-32,40,48H,7,11,14-19H2,1-6H3,(H,41,55)(H,42,49)(H,43,52)(H,44,57)(H,45,56)(H,46,53)(H,47,54)(H,50,51)(H,58,59)/t21-,22-,23+,25-,26-,27-,30-,31-,32-/m0/s1
InChIKey
JZISTBZEUULOHP-XENPWMFMSA-N
Compound name
(4S)-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanoyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

832.43304 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.44032 279.1
[M+Na]+ 855.42226 273.7
[M-H]- 831.42576 284.9
[M+NH4]+ 850.46686 280.6
[M+K]+ 871.39620 272.9
[M+H-H2O]+ 815.43030 254.4
[M+HCOO]- 877.43124 280.6
[M+CH3COO]- 891.44689 283.0
[M+Na-2H]- 853.40771 314.0
[M]+ 832.43249 315.9
[M]- 832.43359 315.9
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

patents stripe