CID 3010313

Pir-leu-ile-cha-(d,l)alg-(coconh)-tyr(opo3)-oh

Structural Information

Molecular Formula
C42H65N6O12P
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(CC=C)C(=O)C(=O)C(=O)N[C@@H](CC2=CC=C(C=C2)OP(=O)(O)O)C(=O)O)NC(=O)[C@H](CC(C)C)NN3CCCCC3
InChI
InChI=1S/C42H65N6O12P/c1-6-14-31(36(49)37(50)41(54)45-34(42(55)56)25-29-17-19-30(20-18-29)60-61(57,58)59)43-38(51)32(24-28-15-10-8-11-16-28)44-40(53)35(27(5)7-2)46-39(52)33(23-26(3)4)47-48-21-12-9-13-22-48/h6,17-20,26-28,31-35,47H,1,7-16,21-25H2,2-5H3,(H,43,51)(H,44,53)(H,45,54)(H,46,52)(H,55,56)(H2,57,58,59)/t27-,31?,32-,33-,34-,35-/m0/s1
InChIKey
VGBYMEDTKWMXJE-OTCPWVDWSA-N
Compound name
(2S)-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]-3-(4-phosphonooxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

876.4398 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.44708 276.9
[M+Na]+ 899.42902 274.1
[M-H]- 875.43252 281.1
[M+NH4]+ 894.47362 278.1
[M+K]+ 915.40296 266.9
[M+H-H2O]+ 859.43706 252.4
[M+HCOO]- 921.43800 278.7
[M+CH3COO]- 935.45365 319.3
[M+Na-2H]- 897.41447 309.8
[M]+ 876.43925 305.5
[M]- 876.44035 305.5
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.