CID 500564

Ac-glu-asp-val-val-abu-nva-h

Structural Information

Molecular Formula
C31H52N6O10
SMILES
CCC[C@@H](C=O)NC(=O)[C@H](CC)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)NC(=C)C
InChI
InChI=1S/C31H52N6O10/c1-9-11-19(15-38)33-27(43)20(10-2)34-30(46)25(16(3)4)37-31(47)26(17(5)6)36-29(45)22(14-24(41)42)35-28(44)21(32-18(7)8)12-13-23(39)40/h15-17,19-22,25-26,32H,7,9-14H2,1-6,8H3,(H,33,43)(H,34,46)(H,35,44)(H,36,45)(H,37,47)(H,39,40)(H,41,42)/t19-,20-,21-,22-,25-,26-/m0/s1
InChIKey
ABVNFHAKKLZTSN-BNCSLUSBSA-N
Compound name
(4S)-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxopentan-2-yl]amino]butan-2-yl]amino]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(prop-1-en-2-ylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

668.3745 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.38178 230.8
[M+Na]+ 691.36372 247.0
[M-H]- 667.36722 254.0
[M+NH4]+ 686.40832 249.3
[M+K]+ 707.33766 246.1
[M+H-H2O]+ 651.37176 232.5
[M+HCOO]- 713.37270 197.3
[M+CH3COO]- 727.38835 290.5
[M+Na-2H]- 689.34917 287.4
[M]+ 668.37395 220.4
[M]- 668.37505 220.4
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.