CID 492525

Ac-asp-thr-glu-asp-val-val-pro-azanval-butyl

Structural Information

Molecular Formula
C42H69N9O16
SMILES
CCCCC(=O)N(CCC)NC(=O)[C@@H]1CCCN1C(=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/C42H69N9O16/c1-9-11-14-29(54)51(17-10-2)49-39(64)28-13-12-18-50(28)42(67)34(22(5)6)47-40(65)33(21(3)4)46-38(63)27(20-32(59)60)45-36(61)25(15-16-30(55)56)44-41(66)35(23(7)52)48-37(62)26(19-31(57)58)43-24(8)53/h21-23,25-28,33-35,52H,9-20H2,1-8H3,(H,43,53)(H,44,66)(H,45,61)(H,46,63)(H,47,65)(H,48,62)(H,49,64)(H,55,56)(H,57,58)(H,59,60)/t23-,25+,26+,27+,28+,33+,34+,35+/m1/s1
InChIKey
MJWLGFOPOTZIDL-VUAAOTSQSA-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-[[pentanoyl(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

955.4862 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.49348 298.7
[M+Na]+ 978.47542 288.5
[M-H]- 954.47892 306.1
[M+NH4]+ 973.52002 298.6
[M+K]+ 994.44936 287.7
[M+H-H2O]+ 938.48346 274.3
[M+HCOO]- 1000.4844 298.1
[M+CH3COO]- 1014.5001 300.0
[M+Na-2H]- 976.46087 336.2
[M]+ 955.48565 327.9
[M]- 955.48675 327.9
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.