CID 487421

(2s)-2-[[(2s)-4-amino-2-[[(2s)-2-[[16-[[(1s)-2-hydroxy-1-[[(1s)-1-[[(1s)-2-hydroxy-1-(1h-indol-3-ylmethyl)-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]propyl]amino]-16-oxo-hexadecanoyl]amino]-4-methyl-pentanoyl]amino]-4-oxo-butanoyl]amino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C56H84N8O12
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C56H84N8O12/c1-35(2)29-42(51(69)60-44(33-47(57)66)53(71)62-45(55(73)74)31-38-23-17-16-18-24-38)59-48(67)27-19-14-12-10-8-6-7-9-11-13-15-20-28-49(68)64-50(37(5)65)54(72)61-43(30-36(3)4)52(70)63-46(56(75)76)32-39-34-58-41-26-22-21-25-40(39)41/h16-18,21-26,34-37,42-46,50,58,65H,6-15,19-20,27-33H2,1-5H3,(H2,57,66)(H,59,67)(H,60,69)(H,61,72)(H,62,71)(H,63,70)(H,64,68)(H,73,74)(H,75,76)/t37?,42-,43-,44-,45-,46-,50-/m0/s1
InChIKey
WSKHNBNDXVVCFK-YLSNEYCJSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-16-oxohexadecanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1060.6208 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1061.6281 322.1
[M+Na]+ 1083.6100 319.1
[M-H]- 1059.6135 329.5
[M+NH4]+ 1078.6546 324.6
[M+K]+ 1099.5840 315.2
[M+H-H2O]+ 1043.6181 296.2
[M+HCOO]- 1105.6190 323.7
[M+CH3COO]- 1119.6347 325.0
[M+Na-2H]- 1081.5955 357.5
[M]+ 1060.6203 364.5
[M]- 1060.6213 364.5
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.