CID 5478832

Chembl103140

Structural Information

Molecular Formula
C32H55N9O12
SMILES
C[C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)N
InChI
InChI=1S/C32H55N9O12/c1-13(2)9-20(32(52)53)39-29(49)19(11-23(44)45)37-28(48)18(10-21(34)42)38-30(50)24(14(3)4)41-31(51)25(15(5)6)40-27(47)17(8)36-22(43)12-35-26(46)16(7)33/h13-20,24-25H,9-12,33H2,1-8H3,(H2,34,42)(H,35,46)(H,36,43)(H,37,48)(H,38,50)(H,39,49)(H,40,47)(H,41,51)(H,44,45)(H,52,53)/t16-,17-,18-,19-,20-,24-,25-/m0/s1
InChIKey
ZJQRJZWUDPNVES-JBOWYNOGSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

757.39703 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.40431 269.1
[M+Na]+ 780.38625 261.5
[M-H]- 756.38975 275.6
[M+NH4]+ 775.43085 270.4
[M+K]+ 796.36019 260.1
[M+H-H2O]+ 740.39429 247.5
[M+HCOO]- 802.39523 270.6
[M+CH3COO]- 816.41088 273.2
[M+Na-2H]- 778.37170 312.0
[M]+ 757.39648 305.6
[M]- 757.39758 305.6
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.