CID 471364

Ac-paf-val-sta-leu-phe-nh2

Structural Information

Molecular Formula
C39H59N7O7
SMILES
CC(C)C[C@@H]([C@H](CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)N)NC(=O)C
InChI
InChI=1S/C39H59N7O7/c1-22(2)17-29(44-39(53)35(24(5)6)46-38(52)32(42-25(7)47)20-27-13-15-28(40)16-14-27)33(48)21-34(49)43-31(18-23(3)4)37(51)45-30(36(41)50)19-26-11-9-8-10-12-26/h8-16,22-24,29-33,35,48H,17-21,40H2,1-7H3,(H2,41,50)(H,42,47)(H,43,49)(H,44,53)(H,45,51)(H,46,52)/t29-,30-,31-,32-,33-,35-/m0/s1
InChIKey
OFZUDBRFJKGRMM-SUUSVYONSA-N
Compound name
(3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(4-aminophenyl)propanoyl]amino]-3-methylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-hydroxy-6-methylheptanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

737.4476 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.45488 274.9
[M+Na]+ 760.43682 275.6
[M-H]- 736.44032 281.2
[M+NH4]+ 755.48142 279.0
[M+K]+ 776.41076 269.6
[M+H-H2O]+ 720.44486 252.5
[M+HCOO]- 782.44580 279.3
[M+CH3COO]- 796.46145 307.8
[M+Na-2H]- 758.42227 314.9
[M]+ 737.44705 323.4
[M]- 737.44815 323.4
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.