CID 455203

Cd4 83-91 deriv.

Structural Information

Molecular Formula
C53H76N10O19S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CSCC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)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)N)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C53H76N10O19S/c1-6-27(4)44(63-48(76)35(60-50(78)42(55)28(5)64)22-29-12-14-31(65)15-13-29)52(80)61-37(25-83-24-30-10-8-7-9-11-30)49(77)56-33(18-21-40(69)70)46(74)62-43(26(2)3)51(79)57-32(17-20-39(67)68)45(73)59-36(23-41(71)72)47(75)58-34(53(81)82)16-19-38(54)66/h7-15,26-28,32-37,42-44,64-65H,6,16-25,55H2,1-5H3,(H2,54,66)(H,56,77)(H,57,79)(H,58,75)(H,59,73)(H,60,78)(H,61,80)(H,62,74)(H,63,76)(H,67,68)(H,69,70)(H,71,72)(H,81,82)/t27-,28+,32-,33-,34-,35-,36-,37-,42-,43-,44-/m0/s1
InChIKey
MNORJJMGZSFKTL-TZYIEHQKSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-benzylsulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1188.5009 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1189.5082 345.6
[M+Na]+ 1211.4901 335.1
[M-H]- 1187.4936 356.5
[M+NH4]+ 1206.5347 345.6
[M+K]+ 1227.4641 333.1
[M+H-H2O]+ 1171.4982 318.2
[M+HCOO]- 1233.4991 343.9
[M+CH3COO]- 1247.5148 344.3
[M+Na-2H]- 1209.4756 389.3
[M]+ 1188.5004 373.7
[M]- 1188.5014 373.7
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.