CID 71597701

(3s,4s)-4-[[(2s)-6-amino-2-[[(3s,4s)-3-hydroxy-6-methyl-4-[[(2s)-2-[[(2s)-2-(3-methylbutanoylamino)-3-phenyl-propanoyl]amino]hexanoyl]amino]heptanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methyl-heptanoic acid

Structural Information

Molecular Formula
C42H72N6O9
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CC(C)C
InChI
InChI=1S/C42H72N6O9/c1-8-9-17-31(46-42(57)34(45-37(51)22-28(6)7)23-29-15-11-10-12-16-29)41(56)47-32(20-26(2)3)35(49)24-38(52)44-30(18-13-14-19-43)40(55)48-33(21-27(4)5)36(50)25-39(53)54/h10-12,15-16,26-28,30-36,49-50H,8-9,13-14,17-25,43H2,1-7H3,(H,44,52)(H,45,51)(H,46,57)(H,47,56)(H,48,55)(H,53,54)/t30-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
NJEABXXATGNJLM-QJCLFNHPSA-N
Compound name
(3S,4S)-4-[[(2S)-6-amino-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]heptanoyl]amino]hexanoyl]amino]-3-hydroxy-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

804.5361 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.54338 281.0
[M+Na]+ 827.52532 279.4
[M-H]- 803.52882 286.7
[M+NH4]+ 822.56992 283.9
[M+K]+ 843.49926 273.1
[M+H-H2O]+ 787.53336 259.0
[M+HCOO]- 849.53430 284.2
[M+CH3COO]- 863.54995 312.8
[M+Na-2H]- 825.51077 320.1
[M]+ 804.53555 322.4
[M]- 804.53665 322.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.