CID 497838

Edvvabuc

Structural Information

Molecular Formula
C26H44N6O11S
SMILES
CC[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C26H44N6O11S/c1-6-14(22(38)30-16(10-44)26(42)43)28-24(40)19(11(2)3)32-25(41)20(12(4)5)31-23(39)15(9-18(35)36)29-21(37)13(27)7-8-17(33)34/h11-16,19-20,44H,6-10,27H2,1-5H3,(H,28,40)(H,29,37)(H,30,38)(H,31,39)(H,32,41)(H,33,34)(H,35,36)(H,42,43)/t13-,14-,15-,16-,19-,20-/m0/s1
InChIKey
HMKMNWOVVGOJMP-IGVQRDAMSA-N
Compound name
(4S)-4-amino-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

648.2789 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.28618 240.4
[M+Na]+ 671.26812 238.1
[M-H]- 647.27162 245.5
[M+NH4]+ 666.31272 243.2
[M+K]+ 687.24206 233.6
[M+H-H2O]+ 631.27616 221.9
[M+HCOO]- 693.27710 244.4
[M+CH3COO]- 707.29275 281.6
[M+Na-2H]- 669.25357 278.4
[M]+ 648.27835 279.9
[M]- 648.27945 279.9
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.