CID 5481561

Ptllteap

Structural Information

Molecular Formula
C38H64N8O13
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]2CCCN2)O
InChI
InChI=1S/C38H64N8O13/c1-18(2)16-25(43-36(56)30(22(7)48)44-31(51)23-10-8-14-39-23)33(53)42-26(17-19(3)4)34(54)45-29(21(6)47)35(55)41-24(12-13-28(49)50)32(52)40-20(5)37(57)46-15-9-11-27(46)38(58)59/h18-27,29-30,39,47-48H,8-17H2,1-7H3,(H,40,52)(H,41,55)(H,42,53)(H,43,56)(H,44,51)(H,45,54)(H,49,50)(H,58,59)/t20-,21+,22+,23-,24-,25-,26-,27-,29-,30-/m0/s1
InChIKey
UMDSROOPJOZAAD-UKJMRRKVSA-N
Compound name
(2S)-1-[(2S)-2-[[(2S)-4-carboxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.4593 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.46658 277.2
[M+Na]+ 863.44852 270.2
[M-H]- 839.45202 282.2
[M+NH4]+ 858.49312 277.8
[M+K]+ 879.42246 272.2
[M+H-H2O]+ 823.45656 252.8
[M+HCOO]- 885.45750 277.8
[M+CH3COO]- 899.47315 280.3
[M+Na-2H]- 861.43397 306.1
[M]+ 840.45875 308.2
[M]- 840.45985 308.2
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.