CID 101178846

(2s,3s)-2-[[(2s)-6-amino-2-[[(2s)-4-amino-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid

Structural Information

Molecular Formula
C39H58N8O8
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N
InChI
InChI=1S/C39H58N8O8/c1-5-24(4)33(39(54)55)47-35(50)28(18-12-13-19-40)43-37(52)30(22-31(42)48)44-36(51)29(21-26-16-10-7-11-17-26)45-38(53)32(23(2)3)46-34(49)27(41)20-25-14-8-6-9-15-25/h6-11,14-17,23-24,27-30,32-33H,5,12-13,18-22,40-41H2,1-4H3,(H2,42,48)(H,43,52)(H,44,51)(H,45,53)(H,46,49)(H,47,50)(H,54,55)/t24-,27-,28-,29-,30-,32-,33-/m0/s1
InChIKey
NNORIMABIHWCBL-LMRDKNIASA-N
Compound name
(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.43774 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.44502 276.7
[M+Na]+ 789.42696 275.7
[M-H]- 765.43046 282.3
[M+NH4]+ 784.47156 280.1
[M+K]+ 805.40090 272.0
[M+H-H2O]+ 749.43500 253.6
[M+HCOO]- 811.43594 280.3
[M+CH3COO]- 825.45159 312.5
[M+Na-2H]- 787.41241 317.3
[M]+ 766.43719 322.8
[M]- 766.43829 322.8
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.