CID 471162

Ac1lamif

Structural Information

Molecular Formula
C26H40N6O9
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C26H40N6O9/c1-13(2)9-17(30-25(39)21(14(3)34)32-22(36)16(27)12-33)23(37)29-18(11-20(28)35)24(38)31-19(26(40)41)10-15-7-5-4-6-8-15/h4-8,13-14,16-19,21,33-34H,9-12,27H2,1-3H3,(H2,28,35)(H,29,37)(H,30,39)(H,31,38)(H,32,36)(H,40,41)/t14-,16+,17+,18+,19+,21+/m1/s1
InChIKey
CEGOOPMAJUYOFS-BBIZDQJDSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

580.2857 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.29298 234.6
[M+Na]+ 603.27492 233.4
[M-H]- 579.27842 237.7
[M+NH4]+ 598.31952 237.2
[M+K]+ 619.24886 230.5
[M+H-H2O]+ 563.28296 214.4
[M+HCOO]- 625.28390 238.5
[M+CH3COO]- 639.29955 271.1
[M+Na-2H]- 601.26037 270.6
[M]+ 580.28515 271.3
[M]- 580.28625 271.3
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.