CID 216858

37764-28-6

Structural Information

Molecular Formula
C28H51N7O11
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O)N
InChI
InChI=1S/C28H51N7O11/c1-14(2)11-16(30)23(40)35-22(15(3)4)27(44)31-17(8-9-21(38)39)24(41)33-20(13-37)26(43)34-19(12-36)25(42)32-18(28(45)46)7-5-6-10-29/h14-20,22,36-37H,5-13,29-30H2,1-4H3,(H,31,44)(H,32,42)(H,33,41)(H,34,43)(H,35,40)(H,38,39)(H,45,46)/t16-,17-,18-,19-,20-,22-/m0/s1
InChIKey
RMAZHXJOTXQSHU-HVYFOGIKSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

41
Patents

661.3647 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.37198 246.0
[M+Na]+ 684.35392 241.2
[M-H]- 660.35742 249.1
[M+NH4]+ 679.39852 247.3
[M+K]+ 700.32786 240.0
[M+H-H2O]+ 644.36196 226.1
[M+HCOO]- 706.36290 248.3
[M+CH3COO]- 720.37855 287.6
[M+Na-2H]- 682.33937 284.4
[M]+ 661.36415 277.8
[M]- 661.36525 277.8
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