CID 476737

Gstdygil

Structural Information

Molecular Formula
C36H56N8O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)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)NC(=O)CN
InChI
InChI=1S/C36H56N8O14/c1-6-18(4)29(34(55)42-24(36(57)58)11-17(2)3)43-27(49)15-38-31(52)22(12-20-7-9-21(47)10-8-20)40-32(53)23(13-28(50)51)41-35(56)30(19(5)46)44-33(54)25(16-45)39-26(48)14-37/h7-10,17-19,22-25,29-30,45-47H,6,11-16,37H2,1-5H3,(H,38,52)(H,39,48)(H,40,53)(H,41,56)(H,42,55)(H,43,49)(H,44,54)(H,50,51)(H,57,58)/t18-,19+,22-,23-,24-,25-,29-,30-/m0/s1
InChIKey
VOAGZEBXSYEXEL-YZUVYHPZSA-N
Compound name
(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

824.3916 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.39888 276.9
[M+Na]+ 847.38082 270.0
[M-H]- 823.38432 283.0
[M+NH4]+ 842.42542 277.9
[M+K]+ 863.35476 268.5
[M+H-H2O]+ 807.38886 253.9
[M+HCOO]- 869.38980 278.1
[M+CH3COO]- 883.40545 280.5
[M+Na-2H]- 845.36627 317.8
[M]+ 824.39105 309.6
[M]- 824.39215 309.6
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.