CID 472309

Boc-val-val-leu-.psi(ch2ch2)phe-val-val-nh2

Structural Information

Molecular Formula
C41H70N6O7
SMILES
CC(C)C[C@@H](CC[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C41H70N6O7/c1-23(2)21-30(43-37(50)32(25(5)6)46-39(52)34(27(9)10)47-40(53)54-41(11,12)13)20-19-29(22-28-17-15-14-16-18-28)36(49)45-33(26(7)8)38(51)44-31(24(3)4)35(42)48/h14-18,23-27,29-34H,19-22H2,1-13H3,(H2,42,48)(H,43,50)(H,44,51)(H,45,49)(H,46,52)(H,47,53)/t29-,30+,31-,32-,33-,34-/m0/s1
InChIKey
SGKMLMSAZRJABS-SWHLWKPMSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R,7S)-8-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-7-benzyl-2-methyl-8-oxooctan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.5306 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.53788 236.9
[M+Na]+ 781.51982 256.3
[M-H]- 757.52332 259.3
[M+NH4]+ 776.56442 259.2
[M+K]+ 797.49376 257.9
[M+H-H2O]+ 741.52786 240.0
[M+HCOO]- 803.52880 205.0
[M+CH3COO]- 817.54445 310.8
[M+Na-2H]- 779.50527 311.8
[M]+ 758.53005 229.3
[M]- 758.53115 229.3
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.