CID 492521

Ac-asp-thr-glu-asp-val-val-pro-azanval-4-phenyl phenyl

Structural Information

Molecular Formula
C50H69N9O16
SMILES
CCCN(C(=O)C1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C50H69N9O16/c1-8-22-59(49(74)32-18-16-31(17-19-32)30-13-10-9-11-14-30)57-46(71)36-15-12-23-58(36)50(75)41(27(4)5)55-47(72)40(26(2)3)54-45(70)35(25-39(66)67)53-43(68)33(20-21-37(62)63)52-48(73)42(28(6)60)56-44(69)34(24-38(64)65)51-29(7)61/h9-11,13-14,16-19,26-28,33-36,40-42,60H,8,12,15,20-25H2,1-7H3,(H,51,61)(H,52,73)(H,53,68)(H,54,70)(H,55,72)(H,56,69)(H,57,71)(H,62,63)(H,64,65)(H,66,67)/t28-,33+,34+,35+,36+,40+,41+,42+/m1/s1
InChIKey
YEFHNGFTBDKXBC-CGMDWCCBSA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(4-phenylbenzoyl)-propylamino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1051.4862 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.4935 320.9
[M+Na]+ 1074.4754 313.3
[M-H]- 1050.4789 330.6
[M+NH4]+ 1069.5200 322.1
[M+K]+ 1090.4494 310.7
[M+H-H2O]+ 1034.4835 293.6
[M+HCOO]- 1096.4844 321.1
[M+CH3COO]- 1110.5001 322.4
[M+Na-2H]- 1072.4609 358.9
[M]+ 1051.4857 357.4
[M]- 1051.4867 357.4
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.