CID 492513

Ac-asp-thr-glu-asp-val-val-pro-azanval-s-phenyl ester

Structural Information

Molecular Formula
C44H65N9O16S
SMILES
CCCN(C(=O)SC1=CC=CC=C1)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/C44H65N9O16S/c1-8-18-53(44(69)70-26-13-10-9-11-14-26)51-40(65)30-15-12-19-52(30)43(68)35(23(4)5)49-41(66)34(22(2)3)48-39(64)29(21-33(60)61)47-37(62)27(16-17-31(56)57)46-42(67)36(24(6)54)50-38(63)28(20-32(58)59)45-25(7)55/h9-11,13-14,22-24,27-30,34-36,54H,8,12,15-21H2,1-7H3,(H,45,55)(H,46,67)(H,47,62)(H,48,64)(H,49,66)(H,50,63)(H,51,65)(H,56,57)(H,58,59)(H,60,61)/t24-,27+,28+,29+,30+,34+,35+,36+/m1/s1
InChIKey
BWPMQPICHWVGBM-VTUJZGCMSA-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-[[phenylsulfanylcarbonyl(propyl)amino]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

1007.427 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1008.4343 307.6
[M+Na]+ 1030.4162 300.5
[M-H]- 1006.4197 316.8
[M+NH4]+ 1025.4608 309.2
[M+K]+ 1046.3902 298.3
[M+H-H2O]+ 990.42426 282.9
[M+HCOO]- 1052.4252 308.5
[M+CH3COO]- 1066.4409 310.0
[M+Na-2H]- 1028.4017 345.8
[M]+ 1007.4265 345.9
[M]- 1007.4275 345.9
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.