CID 476753

Ivsdgdgm

Structural Information

Molecular Formula
C31H52N8O14S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)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)O)N
InChI
InChI=1S/C31H52N8O14S/c1-6-15(4)24(32)29(50)39-25(14(2)3)30(51)38-19(13-40)28(49)37-18(10-23(45)46)27(48)34-12-21(42)36-17(9-22(43)44)26(47)33-11-20(41)35-16(31(52)53)7-8-54-5/h14-19,24-25,40H,6-13,32H2,1-5H3,(H,33,47)(H,34,48)(H,35,41)(H,36,42)(H,37,49)(H,38,51)(H,39,50)(H,43,44)(H,45,46)(H,52,53)/t15-,16-,17-,18-,19-,24-,25-/m0/s1
InChIKey
ZMRNJKJPGDZSHX-JJWCGTLUSA-N
Compound name
(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-4-[[2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

792.3324 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.33968 265.1
[M+Na]+ 815.32162 258.9
[M-H]- 791.32512 270.8
[M+NH4]+ 810.36622 266.6
[M+K]+ 831.29556 257.0
[M+H-H2O]+ 775.32966 244.8
[M+HCOO]- 837.33060 267.0
[M+CH3COO]- 851.34625 269.7
[M+Na-2H]- 813.30707 305.9
[M]+ 792.33185 299.9
[M]- 792.33295 299.9
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.