CID 465693

Cbz-tyr-val-sta-ala-sta-nh2

Structural Information

Molecular Formula
C41H62N6O10
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)N)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C41H62N6O10/c1-23(2)17-30(33(49)20-35(42)51)44-38(53)26(7)43-36(52)21-34(50)31(18-24(3)4)45-40(55)37(25(5)6)47-39(54)32(19-27-13-15-29(48)16-14-27)46-41(56)57-22-28-11-9-8-10-12-28/h8-16,23-26,30-34,37,48-50H,17-22H2,1-7H3,(H2,42,51)(H,43,52)(H,44,53)(H,45,55)(H,46,56)(H,47,54)/t26-,30-,31-,32-,33-,34-,37-/m0/s1
InChIKey
BROZGFRIKIALBJ-MSQJMBMRSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[(2S)-1-[[(3S,4S)-1-amino-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

798.45276 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.46004 279.8
[M+Na]+ 821.44198 279.1
[M-H]- 797.44548 286.7
[M+NH4]+ 816.48658 283.3
[M+K]+ 837.41592 272.5
[M+H-H2O]+ 781.45002 256.8
[M+HCOO]- 843.45096 283.6
[M+CH3COO]- 857.46661 310.9
[M+Na-2H]- 819.42743 318.7
[M]+ 798.45221 324.1
[M]- 798.45331 324.1
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.