CID 476632

Anlaeea

Structural Information

Molecular Formula
C29H48N8O13
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O)N
InChI
InChI=1S/C29H48N8O13/c1-12(2)10-18(37-28(48)19(11-20(31)38)36-23(43)13(3)30)27(47)32-14(4)24(44)34-17(7-9-22(41)42)26(46)35-16(6-8-21(39)40)25(45)33-15(5)29(49)50/h12-19H,6-11,30H2,1-5H3,(H2,31,38)(H,32,47)(H,33,45)(H,34,44)(H,35,46)(H,36,43)(H,37,48)(H,39,40)(H,41,42)(H,49,50)/t13-,14-,15-,16-,17-,18-,19-/m0/s1
InChIKey
QPRGSFIKDCCYHQ-LOVVWNRFSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(1S)-1-carboxyethyl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

716.3341 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.34138 254.7
[M+Na]+ 739.32332 247.4
[M-H]- 715.32682 259.9
[M+NH4]+ 734.36792 255.6
[M+K]+ 755.29726 246.3
[M+H-H2O]+ 699.33136 233.7
[M+HCOO]- 761.33230 256.3
[M+CH3COO]- 775.34795 300.6
[M+Na-2H]- 737.30877 295.2
[M]+ 716.33355 287.2
[M]- 716.33465 287.2
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

No patent data available for this compound.