CID 3012128

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]-3,4-dihydro-1h-isoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C49H72N6O11
SMILES
CC(C)C[C@@H](C(=O)N1CC2=CC=CC=C2CC1C(=O)O)NC(=O)[C@H](C(C)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C49H72N6O11/c1-32(2)27-38(47(62)55-31-36-24-20-19-23-35(36)29-40(55)49(65)66)52-46(61)44(33(3)56)54-43(59)26-18-13-11-9-7-5-4-6-8-10-12-17-25-42(58)51-37(30-41(50)57)45(60)53-39(48(63)64)28-34-21-15-14-16-22-34/h14-16,19-24,32-33,37-40,44,56H,4-13,17-18,25-31H2,1-3H3,(H2,50,57)(H,51,58)(H,52,61)(H,53,60)(H,54,59)(H,63,64)(H,65,66)/t33?,37-,38-,39-,40?,44-/m0/s1
InChIKey
HZASQVIXCYMIGK-JWHNSEHJSA-N
Compound name
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]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

920.5259 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.53318 294.0
[M+Na]+ 943.51512 292.5
[M-H]- 919.51862 297.5
[M+NH4]+ 938.55972 295.8
[M+K]+ 959.48906 284.3
[M+H-H2O]+ 903.52316 270.3
[M+HCOO]- 965.52410 296.0
[M+CH3COO]- 979.53975 329.0
[M+Na-2H]- 941.50057 327.7
[M]+ 920.52535 331.1
[M]- 920.52645 331.1
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.