CID 492369

Nh2-e-d-v-v-abu-d-s-abu-s-y-oh

Structural Information

Molecular Formula
C46H70N10O20
SMILES
CCC(C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)C(CC)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/C46H70N10O20/c1-7-25(39(68)53-31(19-58)43(72)52-29(46(75)76)15-22-9-11-23(59)12-10-22)48-42(71)30(18-57)54-40(69)27(16-33(62)63)51-38(67)26(8-2)49-44(73)35(20(3)4)56-45(74)36(21(5)6)55-41(70)28(17-34(64)65)50-37(66)24(47)13-14-32(60)61/h9-12,20-21,24-31,35-36,57-59H,7-8,13-19,47H2,1-6H3,(H,48,71)(H,49,73)(H,50,66)(H,51,67)(H,52,72)(H,53,68)(H,54,69)(H,55,70)(H,56,74)(H,60,61)(H,62,63)(H,64,65)(H,75,76)/t24-,25?,26?,27-,28-,29-,30-,31-,35-,36-/m0/s1
InChIKey
AYWQUDQLVWASQU-QONJLZMMSA-N
Compound name
(4S)-4-amino-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-3-carboxy-1-[[(2S)-1-[[1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-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

1082.4768 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1083.4841 321.6
[M+Na]+ 1105.4660 307.5
[M-H]- 1081.4695 330.8
[M+NH4]+ 1100.5106 319.8
[M+K]+ 1121.4400 307.9
[M+H-H2O]+ 1065.4741 294.8
[M+HCOO]- 1127.4750 318.7
[M+CH3COO]- 1141.4907 319.7
[M+Na-2H]- 1103.4515 364.4
[M]+ 1082.4763 339.0
[M]- 1082.4773 339.0
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.