CID 451654

H-val-ser-gln-asn-sta-ile-val-oh

Structural Information

Molecular Formula
C36H65N9O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N)O
InChI
InChI=1S/C36H65N9O12/c1-9-19(8)30(35(55)45-29(18(6)7)36(56)57)44-27(50)14-24(47)21(12-16(2)3)41-32(52)22(13-26(38)49)42-31(51)20(10-11-25(37)48)40-33(53)23(15-46)43-34(54)28(39)17(4)5/h16-24,28-30,46-47H,9-15,39H2,1-8H3,(H2,37,48)(H2,38,49)(H,40,53)(H,41,52)(H,42,51)(H,43,54)(H,44,50)(H,45,55)(H,56,57)/t19-,20-,21-,22-,23-,24-,28-,29-,30-/m0/s1
InChIKey
FLWKEOUQUFIEEX-RBXVSGTMSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

815.4753 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.48258 281.7
[M+Na]+ 838.46452 273.7
[M-H]- 814.46802 288.6
[M+NH4]+ 833.50912 282.8
[M+K]+ 854.43846 272.5
[M+H-H2O]+ 798.47256 259.4
[M+HCOO]- 860.47350 282.8
[M+CH3COO]- 874.48915 285.0
[M+Na-2H]- 836.44997 325.2
[M]+ 815.47475 317.8
[M]- 815.47585 317.8
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.