CID 497837

Edvvabucsmsy-nh2

Structural Information

Molecular Formula
C46H72N10O18S2
SMILES
CC[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C46H72N10O18S2/c1-7-26(48-44(71)35(21(2)3)56-45(72)36(22(4)5)55-40(67)28(17-34(62)63)50-37(64)25(47)12-13-33(60)61)38(65)54-32(20-75)43(70)53-30(18-57)41(68)49-27(14-15-76-6)39(66)52-31(19-58)42(69)51-29(46(73)74)16-23-8-10-24(59)11-9-23/h8-11,21-22,25-32,35-36,57-59,75H,7,12-20,47H2,1-6H3,(H,48,71)(H,49,68)(H,50,64)(H,51,69)(H,52,66)(H,53,70)(H,54,65)(H,55,67)(H,56,72)(H,60,61)(H,62,63)(H,73,74)/t25-,26-,27-,28-,29-,30-,31-,32-,35-,36-/m0/s1
InChIKey
IDMYBIMDOFUHDP-ZSPLYCPESA-N
Compound name
(4S)-4-amino-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1116.4468 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1117.4541 330.0
[M+Na]+ 1139.4360 321.3
[M-H]- 1115.4395 340.1
[M+NH4]+ 1134.4806 330.9
[M+K]+ 1155.4100 319.2
[M+H-H2O]+ 1099.4441 306.3
[M+HCOO]- 1161.4450 329.6
[M+CH3COO]- 1175.4607 330.4
[M+Na-2H]- 1137.4215 373.8
[M]+ 1116.4463 362.7
[M]- 1116.4473 362.7
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.