CID 486584

Nh2-cys-ser-val-thr-cys-gly-peg

Structural Information

Molecular Formula
C33H60N8O12S2
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)NCCCOCCOCCCNC(=O)CCC(=O)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)N)O
InChI
InChI=1S/C33H60N8O12S2/c1-19(2)27(40-31(49)23(16-42)38-29(47)22(34)17-54)32(50)41-28(21(4)44)33(51)39-24(18-55)30(48)37-15-26(46)36-10-6-12-53-14-13-52-11-5-9-35-25(45)8-7-20(3)43/h19,21-24,27-28,42,44,54-55H,5-18,34H2,1-4H3,(H,35,45)(H,36,46)(H,37,48)(H,38,47)(H,39,51)(H,40,49)(H,41,50)/t21-,22+,23+,24+,27+,28+/m1/s1
InChIKey
ALYWYNMZDOKEKK-LMHMIWLSSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-oxo-1-[[(2R)-1-oxo-1-[[2-oxo-2-[3-[2-[3-(4-oxopentanoylamino)propoxy]ethoxy]propylamino]ethyl]amino]-3-sulfanylpropan-2-yl]amino]butan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

824.3772 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.38448 273.0
[M+Na]+ 847.36642 271.0
[M-H]- 823.36992 277.5
[M+NH4]+ 842.41102 275.7
[M+K]+ 863.34036 267.0
[M+H-H2O]+ 807.37446 255.0
[M+HCOO]- 869.37540 276.0
[M+CH3COO]- 883.39105 311.1
[M+Na-2H]- 845.35187 312.7
[M]+ 824.37665 313.1
[M]- 824.37775 313.1
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.