CID 460311

Ser-phe-leu-thr-lys-gly-pro-ser

Structural Information

Molecular Formula
C38H61N9O12
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C38H61N9O12/c1-21(2)16-26(44-34(54)27(43-32(52)24(40)19-48)17-23-10-5-4-6-11-23)35(55)46-31(22(3)50)37(57)42-25(12-7-8-14-39)33(53)41-18-30(51)47-15-9-13-29(47)36(56)45-28(20-49)38(58)59/h4-6,10-11,21-22,24-29,31,48-50H,7-9,12-20,39-40H2,1-3H3,(H,41,53)(H,42,57)(H,43,52)(H,44,54)(H,45,56)(H,46,55)(H,58,59)/t22-,24+,25+,26+,27+,28+,29+,31+/m1/s1
InChIKey
XONVCNCCHUDVDE-JITAFRNQSA-N
Compound name
(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

835.444 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.45128 280.2
[M+Na]+ 858.43322 274.6
[M-H]- 834.43672 284.2
[M+NH4]+ 853.47782 281.2
[M+K]+ 874.40716 276.3
[M+H-H2O]+ 818.44126 256.0
[M+HCOO]- 880.44220 281.2
[M+CH3COO]- 894.45785 283.5
[M+Na-2H]- 856.41867 315.5
[M]+ 835.44345 313.2
[M]- 835.44455 313.2
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.