CID 487458

(ibu)2nch2c(=o)-vifn-(+/-)abu

Structural Information

Molecular Formula
C38H63N7O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)N)C(=O)NC(CC)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)CN(CC(C)C)CC(C)C
InChI
InChI=1S/C38H63N7O8/c1-10-25(9)33(44-36(50)32(24(7)8)43-31(47)21-45(19-22(3)4)20-23(5)6)37(51)42-28(17-26-15-13-12-14-16-26)34(48)41-29(18-30(39)46)35(49)40-27(11-2)38(52)53/h12-16,22-25,27-29,32-33H,10-11,17-21H2,1-9H3,(H2,39,46)(H,40,49)(H,41,48)(H,42,51)(H,43,47)(H,44,50)(H,52,53)/t25-,27?,28-,29-,32-,33-/m0/s1
InChIKey
XUGWWYGCRDDWDR-QUAIOVHESA-N
Compound name
2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[bis(2-methylpropyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

745.4738 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.48108 275.4
[M+Na]+ 768.46302 274.1
[M-H]- 744.46652 282.2
[M+NH4]+ 763.50762 278.9
[M+K]+ 784.43696 267.3
[M+H-H2O]+ 728.47106 253.9
[M+HCOO]- 790.47200 279.3
[M+CH3COO]- 804.48765 310.8
[M+Na-2H]- 766.44847 316.1
[M]+ 745.47325 322.1
[M]- 745.47435 322.1
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.