CID 516482

Ainnipws

Structural Information

Molecular Formula
C42H63N11O12
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)NC(=O)[C@H](C)N
InChI
InChI=1S/C42H63N11O12/c1-6-20(3)33(51-35(57)22(5)43)40(62)49-27(16-31(44)55)37(59)47-28(17-32(45)56)38(60)52-34(21(4)7-2)41(63)53-14-10-13-30(53)39(61)48-26(36(58)50-29(19-54)42(64)65)15-23-18-46-25-12-9-8-11-24(23)25/h8-9,11-12,18,20-22,26-30,33-34,46,54H,6-7,10,13-17,19,43H2,1-5H3,(H2,44,55)(H2,45,56)(H,47,59)(H,48,61)(H,49,62)(H,50,58)(H,51,57)(H,52,60)(H,64,65)/t20-,21-,22-,26-,27-,28-,29-,30-,33-,34-/m0/s1
InChIKey
TWAWZLITLJZYFA-WIGPXRTESA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-aminopropanoyl]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

1
References

0
Patents

913.46576 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.47304 298.0
[M+Na]+ 936.45498 291.9
[M-H]- 912.45848 303.8
[M+NH4]+ 931.49958 299.3
[M+K]+ 952.42892 295.5
[M+H-H2O]+ 896.46302 272.6
[M+HCOO]- 958.46396 298.6
[M+CH3COO]- 972.47961 300.3
[M+Na-2H]- 934.44043 330.4
[M]+ 913.46521 335.9
[M]- 913.46631 335.9
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.