CID 476751

Vsdgdgmn

Structural Information

Molecular Formula
C29H47N9O15S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)O)N
InChI
InChI=1S/C29H47N9O15S/c1-12(2)23(31)28(51)38-17(11-39)27(50)36-15(8-22(45)46)25(48)33-10-20(42)35-14(7-21(43)44)24(47)32-9-19(41)34-13(4-5-54-3)26(49)37-16(29(52)53)6-18(30)40/h12-17,23,39H,4-11,31H2,1-3H3,(H2,30,40)(H,32,47)(H,33,48)(H,34,41)(H,35,42)(H,36,50)(H,37,49)(H,38,51)(H,43,44)(H,45,46)(H,52,53)/t13-,14-,15-,16-,17-,23-/m0/s1
InChIKey
XWJAOKYTDMXPNX-BOVDKCABSA-N
Compound name
(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

793.29126 Da
Monoisotopic Mass

-8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.29854 263.5
[M+Na]+ 816.28048 255.8
[M-H]- 792.28398 268.7
[M+NH4]+ 811.32508 264.3
[M+K]+ 832.25442 256.0
[M+H-H2O]+ 776.28852 243.0
[M+HCOO]- 838.28946 264.6
[M+CH3COO]- 852.30511 267.3
[M+Na-2H]- 814.26593 304.8
[M]+ 793.29071 295.0
[M]- 793.29181 295.0
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.