CID 502957

Phch2ch2co-n-me-val-ile-nhch(2-oxotridecyl)-co-asp-leu-nh2

Structural Information

Molecular Formula
C46H76N6O9
SMILES
CCCCCCCCCCCC(=O)CC(C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)N(C)C(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C46H76N6O9/c1-9-11-12-13-14-15-16-17-21-24-34(53)28-36(43(58)49-37(29-39(55)56)44(59)48-35(42(47)57)27-30(3)4)50-45(60)40(32(7)10-2)51-46(61)41(31(5)6)52(8)38(54)26-25-33-22-19-18-20-23-33/h18-20,22-23,30-32,35-37,40-41H,9-17,21,24-29H2,1-8H3,(H2,47,57)(H,48,59)(H,49,58)(H,50,60)(H,51,61)(H,55,56)/t32-,35-,36?,37-,40-,41-/m0/s1
InChIKey
HBINUTJPLSLNTN-OJWMTORWSA-N
Compound name
(3S)-4-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoyl]amino]pentanoyl]amino]-4-oxopentadecanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.5674 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.57468 260.2
[M+Na]+ 879.55662 279.2
[M-H]- 855.56012 280.7
[M+NH4]+ 874.60122 283.0
[M+K]+ 895.53056 280.4
[M+H-H2O]+ 839.56466 264.8
[M+HCOO]- 901.56560 226.3
[M+CH3COO]- 915.58125 326.1
[M+Na-2H]- 877.54207 331.4
[M]+ 856.56685 253.2
[M]- 856.56795 253.2
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.