CID 5481569

Ggvyatrs

Structural Information

Molecular Formula
C34H55N11O12
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)CN)O
InChI
InChI=1S/C34H55N11O12/c1-16(2)26(44-25(50)14-39-24(49)13-35)31(54)42-22(12-19-7-9-20(48)10-8-19)30(53)40-17(3)28(51)45-27(18(4)47)32(55)41-21(6-5-11-38-34(36)37)29(52)43-23(15-46)33(56)57/h7-10,16-18,21-23,26-27,46-48H,5-6,11-15,35H2,1-4H3,(H,39,49)(H,40,53)(H,41,55)(H,42,54)(H,43,52)(H,44,50)(H,45,51)(H,56,57)(H4,36,37,38)/t17-,18+,21-,22-,23-,26-,27-/m0/s1
InChIKey
XPXHILACCQPMPK-GFYZFRBWSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

809.40314 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.41042 275.9
[M+Na]+ 832.39236 268.3
[M-H]- 808.39586 280.4
[M+NH4]+ 827.43696 276.5
[M+K]+ 848.36630 270.4
[M+H-H2O]+ 792.40040 252.9
[M+HCOO]- 854.40134 276.5
[M+CH3COO]- 868.41699 278.8
[M+Na-2H]- 830.37781 319.8
[M]+ 809.40259 308.5
[M]- 809.40369 308.5
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.