CID 516483

Innipws

Structural Information

Molecular Formula
C39H58N10O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CO)C(=O)O)N
InChI
InChI=1S/C39H58N10O11/c1-5-19(3)31(42)37(57)46-25(15-29(40)51)34(54)44-26(16-30(41)52)35(55)48-32(20(4)6-2)38(58)49-13-9-12-28(49)36(56)45-24(33(53)47-27(18-50)39(59)60)14-21-17-43-23-11-8-7-10-22(21)23/h7-8,10-11,17,19-20,24-28,31-32,43,50H,5-6,9,12-16,18,42H2,1-4H3,(H2,40,51)(H2,41,52)(H,44,54)(H,45,56)(H,46,57)(H,47,53)(H,48,55)(H,59,60)/t19-,20-,24-,25-,26-,27-,28-,31-,32-/m0/s1
InChIKey
HSLPOTKFOBSAPU-PPXQJOEMSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

842.42865 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.43593 283.5
[M+Na]+ 865.41787 279.1
[M-H]- 841.42137 288.2
[M+NH4]+ 860.46247 285.3
[M+K]+ 881.39181 282.4
[M+H-H2O]+ 825.42591 259.0
[M+HCOO]- 887.42685 285.0
[M+CH3COO]- 901.44250 287.2
[M+Na-2H]- 863.40332 313.6
[M]+ 842.42810 322.2
[M]- 842.42920 322.2
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.