CID 5493636

Ac-val-his-ala-gly-pro-ile-nh-ch(ph)2

Structural Information

Molecular Formula
C40H55N9O6
SMILES
CC[C@H](C)[C@@H](C(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CN=CN4)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C40H55N9O6/c1-6-25(4)34(40(55)48-35(27-14-9-7-10-15-27)28-16-11-8-12-17-28)47-38(53)31-18-13-19-49(31)32(50)22-43-36(51)26(5)45-37(52)30(20-29-21-42-23-44-29)46-39(54)33(41)24(2)3/h7-12,14-17,21,23-26,30-31,33-35H,6,13,18-20,22,41H2,1-5H3,(H,42,44)(H,43,51)(H,45,52)(H,46,54)(H,47,53)(H,48,55)/t25-,26-,30-,31-,33-,34-/m0/s1
InChIKey
MJSOUYZNHGNTCV-SMPIBNLZSA-N
Compound name
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]acetyl]-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

757.42755 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.43483 267.7
[M+Na]+ 780.41677 269.8
[M-H]- 756.42027 270.5
[M+NH4]+ 775.46137 271.0
[M+K]+ 796.39071 267.4
[M+H-H2O]+ 740.42481 242.5
[M+HCOO]- 802.42575 271.3
[M+CH3COO]- 816.44140 301.3
[M+Na-2H]- 778.40222 291.3
[M]+ 757.42700 312.0
[M]- 757.42810 312.0
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.