CID 3010310

Pir-leu-ile-cha-(d,l)alg-(coconh)-alg-oh

Structural Information

Molecular Formula
C38H62N6O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(CC=C)C(=O)C(=O)C(=O)NC(CC=C)C(=O)O)NC(=O)[C@H](CC(C)C)NN2CCCCC2
InChI
InChI=1S/C38H62N6O8/c1-7-16-27(32(45)33(46)37(50)40-28(17-8-2)38(51)52)39-34(47)29(23-26-18-12-10-13-19-26)41-36(49)31(25(6)9-3)42-35(48)30(22-24(4)5)43-44-20-14-11-15-21-44/h7-8,24-31,43H,1-2,9-23H2,3-6H3,(H,39,47)(H,40,50)(H,41,49)(H,42,48)(H,51,52)/t25-,27?,28?,29-,30-,31-/m0/s1
InChIKey
VTHIWAXNFDLWAL-SJWBJYHISA-N
Compound name
2-[[4-[[(2S)-3-cyclohexyl-2-[[(2S,3S)-3-methyl-2-[[(2S)-4-methyl-2-(piperidin-1-ylamino)pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-2,3-dioxohept-6-enoyl]amino]pent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

730.4629 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.47018 249.2
[M+Na]+ 753.45212 269.3
[M-H]- 729.45562 268.6
[M+NH4]+ 748.49672 267.6
[M+K]+ 769.42606 264.2
[M+H-H2O]+ 713.46016 254.5
[M+HCOO]- 775.46110 232.6
[M+CH3COO]- 789.47675 299.8
[M+Na-2H]- 751.43757 298.5
[M]+ 730.46235 239.8
[M]- 730.46345 239.8
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.