CID 5481391

Karvlaeams

Structural Information

Molecular Formula
C45H82N14O14S
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C45H82N14O14S/c1-22(2)20-31(57-43(71)34(23(3)4)59-41(69)28(13-11-18-50-45(48)49)54-35(63)24(5)51-38(66)27(47)12-9-10-17-46)42(70)53-26(7)36(64)55-29(14-15-33(61)62)39(67)52-25(6)37(65)56-30(16-19-74-8)40(68)58-32(21-60)44(72)73/h22-32,34,60H,9-21,46-47H2,1-8H3,(H,51,66)(H,52,67)(H,53,70)(H,54,63)(H,55,64)(H,56,65)(H,57,71)(H,58,68)(H,59,69)(H,61,62)(H,72,73)(H4,48,49,50)/t24-,25-,26-,27-,28-,29-,30-,31-,32-,34-/m0/s1
InChIKey
IMTYMOTXWZAFKD-PPWUEVRKSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

8
Patents

1074.5856 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1075.5929 325.6
[M+Na]+ 1097.5748 313.6
[M-H]- 1073.5783 332.7
[M+NH4]+ 1092.6194 324.7
[M+K]+ 1113.5488 315.5
[M+H-H2O]+ 1057.5829 301.5
[M+HCOO]- 1119.5838 323.1
[M+CH3COO]- 1133.5995 323.8
[M+Na-2H]- 1095.5603 372.4
[M]+ 1074.5851 352.2
[M]- 1074.5861 352.2
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.