CID 468814

Actrp-val-sta-glu-phe-och3

Structural Information

Molecular Formula
C41H56N6O10
SMILES
CC(C)CC([C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)C
InChI
InChI=1S/C41H56N6O10/c1-23(2)18-31(45-40(55)37(24(3)4)47-39(54)32(43-25(5)48)20-27-22-42-29-15-11-10-14-28(27)29)34(49)21-35(50)44-30(16-17-36(51)52)38(53)46-33(41(56)57-6)19-26-12-8-7-9-13-26/h7-15,22-24,30-34,37,42,49H,16-21H2,1-6H3,(H,43,48)(H,44,50)(H,45,55)(H,46,53)(H,47,54)(H,51,52)/t30-,31?,32-,33-,34-,37-/m0/s1
InChIKey
XMOXAAUDUHVUHU-DPAYXBEFSA-N
Compound name
(4S)-4-[[(3S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-5-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.40576 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.41304 270.9
[M+Na]+ 815.39498 271.6
[M-H]- 791.39848 277.1
[M+NH4]+ 810.43958 274.6
[M+K]+ 831.36892 266.3
[M+H-H2O]+ 775.40302 247.8
[M+HCOO]- 837.40396 275.1
[M+CH3COO]- 851.41961 304.7
[M+Na-2H]- 813.38043 301.3
[M]+ 792.40521 315.2
[M]- 792.40631 315.2
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.