CID 497609

(4s)-4-acetamido-5-[[(1s)-1-[[(1s)-1-[[(1s)-1-[[(1s)-1-[[(1s)-1-formyl-2-methyl-propyl]carbamoyl]propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C30H50N6O11
SMILES
CC[C@@H](C(=O)N[C@H](C=O)C(C)C)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(=O)C
InChI
InChI=1S/C30H50N6O11/c1-9-18(26(43)34-21(13-37)14(2)3)32-29(46)24(15(4)5)36-30(47)25(16(6)7)35-28(45)20(12-23(41)42)33-27(44)19(31-17(8)38)10-11-22(39)40/h13-16,18-21,24-25H,9-12H2,1-8H3,(H,31,38)(H,32,46)(H,33,44)(H,34,43)(H,35,45)(H,36,47)(H,39,40)(H,41,42)/t18-,19-,20-,21+,24-,25-/m0/s1
InChIKey
ZMTOCVDGTAAWNF-RJBKZOIGSA-N
Compound name
(4S)-4-acetamido-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-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

670.35376 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.36104 248.3
[M+Na]+ 693.34298 244.3
[M-H]- 669.34648 253.9
[M+NH4]+ 688.38758 249.6
[M+K]+ 709.31692 238.9
[M+H-H2O]+ 653.35102 228.5
[M+HCOO]- 715.35196 194.2
[M+CH3COO]- 729.36761 290.1
[M+Na-2H]- 691.32843 286.7
[M]+ 670.35321 285.2
[M]- 670.35431 285.2
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.