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]+ 870.43158 282.5
[M+Na]+ 892.41352 273.3
[M-H]- 868.41702 287.3
[M+NH4]+ 887.45812 282.3
[M+K]+ 908.38746 276.3
[M+H-H2O]+ 852.42156 258.8
[M+HCOO]- 914.42250 282.1
[M+CH3COO]- 928.43815 284.2
[M+Na-2H]- 890.39897 326.3
[M]+ 869.42375 309.7
[M]- 869.42485 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.