CID 5481432

Nh2-yssdttpa-oh

Structural Information

Molecular Formula
C35H52N8O16
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)O
InChI
InChI=1S/C35H52N8O16/c1-15(35(58)59)37-32(55)24-5-4-10-43(24)34(57)27(17(3)47)42-33(56)26(16(2)46)41-29(52)21(12-25(49)50)38-30(53)23(14-45)40-31(54)22(13-44)39-28(51)20(36)11-18-6-8-19(48)9-7-18/h6-9,15-17,20-24,26-27,44-48H,4-5,10-14,36H2,1-3H3,(H,37,55)(H,38,53)(H,39,51)(H,40,54)(H,41,52)(H,42,56)(H,49,50)(H,58,59)/t15-,16+,17+,20-,21-,22-,23-,24-,26-,27-/m0/s1
InChIKey
IUHSVHDIDQHWQD-ZUBALAQNSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

840.3501 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.35738 275.1
[M+Na]+ 863.33932 267.2
[M-H]- 839.34282 280.6
[M+NH4]+ 858.38392 275.4
[M+K]+ 879.31326 269.2
[M+H-H2O]+ 823.34736 250.7
[M+HCOO]- 885.34830 275.5
[M+CH3COO]- 899.36395 278.0
[M+Na-2H]- 861.32477 309.3
[M]+ 840.34955 302.5
[M]- 840.35065 302.5
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.