CID 462206

Peptide f85n2

Structural Information

Molecular Formula
C37H55N7O14S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
InChI
InChI=1S/C37H55N7O14S/c1-5-19(4)29(38)35(55)43-25(17-59)34(54)41-23(15-20-9-7-6-8-10-20)33(53)44-30(18(2)3)36(56)39-21(11-13-26(45)46)31(51)42-24(16-28(49)50)32(52)40-22(37(57)58)12-14-27(47)48/h6-10,18-19,21-25,29-30,59H,5,11-17,38H2,1-4H3,(H,39,56)(H,40,52)(H,41,54)(H,42,51)(H,43,55)(H,44,53)(H,45,46)(H,47,48)(H,49,50)(H,57,58)/t19-,21-,22-,23-,24-,25-,29-,30-/m0/s1
InChIKey
CKCMXRIIYJKBRO-RLHFNFJBSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

853.3528 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.36008 279.4
[M+Na]+ 876.34202 274.9
[M-H]- 852.34552 287.2
[M+NH4]+ 871.38662 281.9
[M+K]+ 892.31596 270.4
[M+H-H2O]+ 836.35006 257.3
[M+HCOO]- 898.35100 282.0
[M+CH3COO]- 912.36665 284.4
[M+Na-2H]- 874.32747 319.9
[M]+ 853.35225 320.2
[M]- 853.35335 320.2
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

patents stripe