CID 5271057

Acasp-trp-dif-glu-cha-cyo

Structural Information

Molecular Formula
C50H59N7O13S
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC2=CC=CC=C2N1)C(=O)N[C@@H](C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC5CCCCC5)C(=O)N[C@@H](CS)C(=O)C(=O)O
InChI
InChI=1S/C50H59N7O13S/c1-28(58)51-38(26-41(61)62)47(66)55-37(25-33-24-32-19-11-12-20-34(32)52-33)48(67)57-43(42(30-15-7-3-8-16-30)31-17-9-4-10-18-31)49(68)53-35(21-22-40(59)60)45(64)54-36(23-29-13-5-2-6-14-29)46(65)56-39(27-71)44(63)50(69)70/h3-4,7-12,15-20,24,29,35-39,42-43,52,71H,2,5-6,13-14,21-23,25-27H2,1H3,(H,51,58)(H,53,68)(H,54,64)(H,55,66)(H,56,65)(H,57,67)(H,59,60)(H,61,62)(H,69,70)/t35-,36-,37-,38-,39-,43-/m0/s1
InChIKey
XWCVJRNIAJAEPU-KRGRWBGYSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-2-yl)propanoyl]amino]-3,3-diphenylpropanoyl]amino]-5-[[(2S)-1-[[(2R)-1-carboxy-1-oxo-3-sulfanylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

997.38916 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.39644 300.3
[M+Na]+ 1020.3784 300.5
[M-H]- 996.38188 308.9
[M+NH4]+ 1015.4230 304.5
[M+K]+ 1036.3523 296.2
[M+H-H2O]+ 980.38642 274.5
[M+HCOO]- 1042.3874 304.0
[M+CH3COO]- 1056.4030 305.9
[M+Na-2H]- 1018.3638 333.4
[M]+ 997.38861 349.5
[M]- 997.38971 349.5
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.