CID 5481431

Pyssdttpa

Structural Information

Molecular Formula
C40H59N9O17
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H]3CCCN3)O
InChI
InChI=1S/C40H59N9O17/c1-18(40(65)66)42-37(62)28-7-5-13-49(28)39(64)31(20(3)53)48-38(63)30(19(2)52)47-34(59)25(15-29(55)56)44-35(60)26(16-50)46-36(61)27(17-51)45-33(58)24(14-21-8-10-22(54)11-9-21)43-32(57)23-6-4-12-41-23/h8-11,18-20,23-28,30-31,41,50-54H,4-7,12-17H2,1-3H3,(H,42,62)(H,43,57)(H,44,60)(H,45,58)(H,46,61)(H,47,59)(H,48,63)(H,55,56)(H,65,66)/t18-,19+,20+,23-,24-,25-,26-,27-,28-,30-,31-/m0/s1
InChIKey
PPVJKKABNZHJFD-QPECRECUSA-N
Compound name
(3S)-4-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

937.4029 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.41018 289.1
[M+Na]+ 960.39212 280.0
[M-H]- 936.39562 294.4
[M+NH4]+ 955.43672 288.7
[M+K]+ 976.36606 284.7
[M+H-H2O]+ 920.40016 262.6
[M+HCOO]- 982.40110 288.3
[M+CH3COO]- 996.41675 290.3
[M+Na-2H]- 958.37757 318.6
[M]+ 937.40235 313.3
[M]- 937.40345 313.3
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.