CID 3011827

(4s)-5-[[(1s)-2-[[(1s)-1-[[(1s)-1-[[(1s)-1-formylbut-3-ynyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2,2-dimethyl-propyl]amino]-1-(o-tolylmethyl)-2-oxo-ethyl]amino]-4-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)amino]-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C40H56N6O13
SMILES
CC1=CC=CC=C1C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC#C)C=O)C(C)(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C40H56N6O13/c1-8-11-25(21-47)41-36(56)27(18-22(2)3)45-39(59)34(40(5,6)7)46-38(58)28(19-24-13-10-9-12-23(24)4)44-35(55)26(14-16-31(49)50)43-37(57)29(20-33(53)54)42-30(48)15-17-32(51)52/h1,9-10,12-13,21-22,25-29,34H,11,14-20H2,2-7H3,(H,41,56)(H,42,48)(H,43,57)(H,44,55)(H,45,59)(H,46,58)(H,49,50)(H,51,52)(H,53,54)/t25-,26-,27-,28-,29-,34+/m0/s1
InChIKey
JEJDONGFESRYKD-AZZSLAJNSA-N
Compound name
(4S)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxopent-4-yn-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(2-methylphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

828.39056 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.39784 281.2
[M+Na]+ 851.37978 277.2
[M-H]- 827.38328 281.7
[M+NH4]+ 846.42438 281.4
[M+K]+ 867.35372 270.2
[M+H-H2O]+ 811.38782 259.6
[M+HCOO]- 873.38876 281.8
[M+CH3COO]- 887.40441 307.0
[M+Na-2H]- 849.36523 313.5
[M]+ 828.39001 310.8
[M]- 828.39111 310.8
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.