CID 475535

Choco-val-ser-gln-asn-phe-pro-ile-valnh2

Structural Information

Molecular Formula
C44H67N11O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)C=O
InChI
InChI=1S/C44H67N11O13/c1-7-24(6)36(43(67)53-34(22(2)3)37(47)61)54-41(65)30-14-11-17-55(30)44(68)28(18-25-12-9-8-10-13-25)50-39(63)27(19-32(46)59)49-38(62)26(15-16-31(45)58)48-40(64)29(20-56)51-42(66)35(23(4)5)52-33(60)21-57/h8-10,12-13,21-24,26-30,34-36,56H,7,11,14-20H2,1-6H3,(H2,45,58)(H2,46,59)(H2,47,61)(H,48,64)(H,49,62)(H,50,63)(H,51,66)(H,52,60)(H,53,67)(H,54,65)/t24-,26-,27-,28-,29-,30-,34-,35-,36-/m0/s1
InChIKey
CTLRXLBVPCFYAC-WUYDIXENSA-N
Compound name
(2S)-N-[(2S)-4-amino-1-[[(2S)-1-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(oxaldehydoylamino)butanoyl]amino]propanoyl]amino]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

957.492 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 958.49928 307.4
[M+Na]+ 980.48122 298.9
[M-H]- 956.48472 314.7
[M+NH4]+ 975.52582 308.2
[M+K]+ 996.45516 299.7
[M+H-H2O]+ 940.48926 281.5
[M+HCOO]- 1002.4902 307.3
[M+CH3COO]- 1016.5059 308.8
[M+Na-2H]- 978.46667 347.3
[M]+ 957.49145 343.5
[M]- 957.49255 343.5
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.