CID 481466

(4s)-5-[[(1s)-1-[[(1s)-1-[(2s)-2-[[(1r)-1-[2-(allylamino)-2-oxo-acetyl]but-3-enyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-4-[[(2s)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C33H51N7O11
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC=C)C(=O)C(=O)NCC=C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C33H51N7O11/c1-7-10-20(27(45)32(50)35-14-8-2)36-30(48)22-11-9-15-40(22)33(51)26(18(5)6)39-31(49)25(17(3)4)38-29(47)21(12-13-23(41)42)37-28(46)19(34)16-24(43)44/h7-8,17-22,25-26H,1-2,9-16,34H2,3-6H3,(H,35,50)(H,36,48)(H,37,46)(H,38,47)(H,39,49)(H,41,42)(H,43,44)/t19-,20+,21-,22-,25-,26-/m0/s1
InChIKey
ZFMPOBGEFFLINV-RACKXPAOSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hex-5-en-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

721.3647 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.37198 255.9
[M+Na]+ 744.35392 251.3
[M-H]- 720.35742 260.2
[M+NH4]+ 739.39852 257.4
[M+K]+ 760.32786 249.4
[M+H-H2O]+ 704.36196 234.3
[M+HCOO]- 766.36290 258.1
[M+CH3COO]- 780.37855 297.3
[M+Na-2H]- 742.33937 288.4
[M]+ 721.36415 289.4
[M]- 721.36525 289.4
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.