CID 476738

Stdygilq

Structural Information

Molecular Formula
C39H61N9O15
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)N
InChI
InChI=1S/C39H61N9O15/c1-6-19(4)31(37(60)45-25(13-18(2)3)35(58)43-24(39(62)63)11-12-28(41)52)47-29(53)16-42-34(57)26(14-21-7-9-22(51)10-8-21)44-36(59)27(15-30(54)55)46-38(61)32(20(5)50)48-33(56)23(40)17-49/h7-10,18-20,23-27,31-32,49-51H,6,11-17,40H2,1-5H3,(H2,41,52)(H,42,57)(H,43,58)(H,44,59)(H,45,60)(H,46,61)(H,47,53)(H,48,56)(H,54,55)(H,62,63)/t19-,20+,23-,24-,25-,26-,27-,31-,32-/m0/s1
InChIKey
KFZAIBSRFQGYCR-IKNHWLCZSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

895.4287 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.43598 290.7
[M+Na]+ 918.41792 281.9
[M-H]- 894.42142 297.8
[M+NH4]+ 913.46252 291.2
[M+K]+ 934.39186 281.4
[M+H-H2O]+ 878.42596 266.6
[M+HCOO]- 940.42690 290.9
[M+CH3COO]- 954.44255 292.9
[M+Na-2H]- 916.40337 333.3
[M]+ 895.42815 321.4
[M]- 895.42925 321.4
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.