CID 71308744

Tta-386

Structural Information

Molecular Formula
C48H62N8O9
SMILES
C[C@H](C(=O)NCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(C)C)NC(=O)N5CCCCCC5
InChI
InChI=1S/C48H62N8O9/c1-30(2)25-38(55-48(65)56-23-11-4-5-12-24-56)45(61)53-40(28-34-29-50-37-16-10-9-15-36(34)37)44(60)51-31(3)43(59)49-22-21-42(58)52-39(26-33-17-19-35(57)20-18-33)46(62)54-41(47(63)64)27-32-13-7-6-8-14-32/h6-10,13-20,29-31,38-41,50,57H,4-5,11-12,21-28H2,1-3H3,(H,49,59)(H,51,60)(H,52,58)(H,53,61)(H,54,62)(H,55,65)(H,63,64)/t31-,38+,39+,40-,41-/m1/s1
InChIKey
QVTBFVFPWXEIOX-VYAQOJDXSA-N
Compound name
(2R)-2-[[(2S)-2-[3-[[(2R)-2-[[(2R)-2-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

57
Patents

894.464 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.47128 277.7
[M+Na]+ 917.45322 273.2
[M-H]- 893.45672 278.0
[M+NH4]+ 912.49782 277.3
[M+K]+ 933.42716 260.9
[M+H-H2O]+ 877.46126 248.7
[M+HCOO]- 939.46220 277.6
[M+CH3COO]- 953.47785 280.1
[M+Na-2H]- 915.43867 302.2
[M]+ 894.46345 315.5
[M]- 894.46455 315.5
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

patents stripe