CID 487457

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

Structural Information

Molecular Formula
C38H62N6O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)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/C38H62N6O9/c1-10-25(9)33(43-36(50)32(24(7)8)42-30(45)21-44(19-22(3)4)20-23(5)6)37(51)41-28(17-26-15-13-12-14-16-26)34(48)40-29(18-31(46)47)35(49)39-27(11-2)38(52)53/h12-16,22-25,27-29,32-33H,10-11,17-21H2,1-9H3,(H,39,49)(H,40,48)(H,41,51)(H,42,45)(H,43,50)(H,46,47)(H,52,53)/t25-,27?,28-,29-,32-,33-/m0/s1
InChIKey
UAOALRRTOZXKFY-QUAIOVHESA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[bis(2-methylpropyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-(1-carboxypropylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.4578 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.46508 271.5
[M+Na]+ 769.44702 270.1
[M-H]- 745.45052 278.4
[M+NH4]+ 764.49162 264.3
[M+K]+ 785.42096 262.4
[M+H-H2O]+ 729.45506 250.0
[M+HCOO]- 791.45600 210.6
[M+CH3COO]- 805.47165 306.5
[M+Na-2H]- 767.43247 310.8
[M]+ 746.45725 316.2
[M]- 746.45835 316.2
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.