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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.