CID 5481567

Srslyass

Structural Information

Molecular Formula
C36H59N11O14
SMILES
C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C36H59N11O14/c1-17(2)11-23(43-33(58)26(15-50)46-30(55)22(5-4-10-40-36(38)39)42-29(54)21(37)13-48)32(57)44-24(12-19-6-8-20(52)9-7-19)31(56)41-18(3)28(53)45-25(14-49)34(59)47-27(16-51)35(60)61/h6-9,17-18,21-27,48-52H,4-5,10-16,37H2,1-3H3,(H,41,56)(H,42,54)(H,43,58)(H,44,57)(H,45,53)(H,46,55)(H,47,59)(H,60,61)(H4,38,39,40)/t18-,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey
JIGWVHYVTUWVSN-CGGNIPPMSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

869.4243 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.431576 282.5
[M+Na]+ 892.413518 273.3
[M-H]- 868.417024 287.3
[M+NH4]+ 887.458123 282.3
[M+K]+ 908.387458 276.3
[M+H-H2O]+ 852.421560 258.8
[M+HCOO]- 914.422501 282.1
[M+CH3COO]- 928.438151 284.2
[M+Na-2H]- 890.398966 326.3
[M]+ 869.42375142 309.7
[M]- 869.42484858 309.7
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.