CID 501729

H-vall-val-(2s, 3s)-ahpba-(bzl)gly-(d)-val-(d)-val-nh2

Structural Information

Molecular Formula
C39H59N7O7
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N(CC2=CC=CC=C2)CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N)O)N
InChI
InChI=1S/C39H59N7O7/c1-22(2)30(40)36(50)45-33(25(7)8)37(51)42-28(19-26-15-11-9-12-16-26)34(48)39(53)46(20-27-17-13-10-14-18-27)21-29(47)43-32(24(5)6)38(52)44-31(23(3)4)35(41)49/h9-18,22-25,28,30-34,48H,19-21,40H2,1-8H3,(H2,41,49)(H,42,51)(H,43,47)(H,44,52)(H,45,50)/t28-,30-,31-,32-,33-,34-/m0/s1
InChIKey
UWYQLPZJGMRSLA-TZEHAJJTSA-N
Compound name
(2S)-2-amino-N-[(2S)-1-[[(2S,3S)-4-[[2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-benzylamino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.4476 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.45488 276.5
[M+Na]+ 760.43682 276.9
[M-H]- 736.44032 284.3
[M+NH4]+ 755.48142 281.0
[M+K]+ 776.41076 270.1
[M+H-H2O]+ 720.44486 253.7
[M+HCOO]- 782.44580 281.2
[M+CH3COO]- 796.46145 309.0
[M+Na-2H]- 758.42227 317.3
[M]+ 737.44705 328.7
[M]- 737.44815 328.7
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.