CID 3012131

(2s)-2-[[(2s)-2-[[(2s)-2-[[16-[[(1s)-3-amino-1-[[(1s)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]-3-oxo-propyl]amino]-16-oxo-hexadecanoyl]amino]-3-hydroxy-butanoyl]amino]-4-methyl-pentanoyl]amino]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C45H74N6O11
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C45H74N6O11/c1-29(2)25-33(41(56)49-35(44(59)60)26-30(3)4)48-43(58)40(31(5)52)51-39(55)24-20-15-13-11-9-7-6-8-10-12-14-19-23-38(54)47-34(28-37(46)53)42(57)50-36(45(61)62)27-32-21-17-16-18-22-32/h16-18,21-22,29-31,33-36,40,52H,6-15,19-20,23-28H2,1-5H3,(H2,46,53)(H,47,54)(H,48,58)(H,49,56)(H,50,57)(H,51,55)(H,59,60)(H,61,62)/t31?,33-,34-,35-,36-,40-/m0/s1
InChIKey
BRYBRYOTBXXKQV-NMTKTUNASA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[16-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

874.54156 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 875.54884 289.0
[M+Na]+ 897.53078 286.1
[M-H]- 873.53428 294.6
[M+NH4]+ 892.57538 291.2
[M+K]+ 913.50472 279.7
[M+H-H2O]+ 857.53882 266.5
[M+HCOO]- 919.53976 291.3
[M+CH3COO]- 933.55541 322.5
[M+Na-2H]- 895.51623 327.7
[M]+ 874.54101 326.8
[M]- 874.54211 326.8
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.