CID 476704

Sqnypnvq

Structural Information

Molecular Formula
C40H60N12O15
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C40H60N12O15/c1-18(2)32(38(64)47-23(40(66)67)10-12-29(43)56)51-36(62)25(16-31(45)58)49-37(63)27-4-3-13-52(27)39(65)26(14-19-5-7-20(54)8-6-19)50-35(61)24(15-30(44)57)48-34(60)22(9-11-28(42)55)46-33(59)21(41)17-53/h5-8,18,21-27,32,53-54H,3-4,9-17,41H2,1-2H3,(H2,42,55)(H2,43,56)(H2,44,57)(H2,45,58)(H,46,59)(H,47,64)(H,48,60)(H,49,63)(H,50,61)(H,51,62)(H,66,67)/t21-,22-,23-,24-,25-,26-,27-,32-/m0/s1
InChIKey
QLEDZVWNERLCNF-DSUVSHDVSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

948.4301 Da
Monoisotopic Mass

-8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.43738 299.3
[M+Na]+ 971.41932 288.7
[M-H]- 947.42282 305.2
[M+NH4]+ 966.46392 298.7
[M+K]+ 987.39326 293.4
[M+H-H2O]+ 931.42736 273.4
[M+HCOO]- 993.42830 297.9
[M+CH3COO]- 1007.4440 299.5
[M+Na-2H]- 969.40477 339.2
[M]+ 948.42955 326.0
[M]- 948.43065 326.0
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.