CID 492512

Ac-asp-thr-glu-asp-val-val-pro-azanval-s-(4-chlorophenyl) ester

Structural Information

Molecular Formula
C44H64ClN9O16S
SMILES
CCCN(C(=O)SC1=CC=C(C=C1)Cl)NC(=O)[C@@H]2CCCN2C(=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/C44H64ClN9O16S/c1-8-17-54(44(70)71-26-13-11-25(45)12-14-26)52-40(66)30-10-9-18-53(30)43(69)35(22(4)5)50-41(67)34(21(2)3)49-39(65)29(20-33(61)62)48-37(63)27(15-16-31(57)58)47-42(68)36(23(6)55)51-38(64)28(19-32(59)60)46-24(7)56/h11-14,21-23,27-30,34-36,55H,8-10,15-20H2,1-7H3,(H,46,56)(H,47,68)(H,48,63)(H,49,65)(H,50,67)(H,51,64)(H,52,66)(H,57,58)(H,59,60)(H,61,62)/t23-,27+,28+,29+,30+,34+,35+,36+/m1/s1
InChIKey
VULRHKJVSPXIMU-XZGQIACESA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(4-chlorophenyl)sulfanylcarbonyl-propylamino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-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

1041.3881 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1042.3954 297.5
[M+Na]+ 1064.3773 291.0
[M-H]- 1040.3808 307.1
[M+NH4]+ 1059.4219 299.4
[M+K]+ 1080.3513 288.4
[M+H-H2O]+ 1024.3854 273.6
[M+HCOO]- 1086.3863 299.0
[M+CH3COO]- 1100.4020 300.7
[M+Na-2H]- 1062.3628 337.4
[M]+ 1041.3876 335.6
[M]- 1041.3886 335.6
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.