CID 477681

Nh2-y-d-i-n-y-y-t-s-e-oh

Structural Information

Molecular Formula
C53H70N10O20
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
InChI
InChI=1S/C53H70N10O20/c1-4-25(2)43(62-49(78)38(23-42(72)73)57-45(74)33(54)19-27-5-11-30(66)12-6-27)51(80)60-37(22-40(55)69)47(76)58-35(20-28-7-13-31(67)14-8-28)46(75)59-36(21-29-9-15-32(68)16-10-29)48(77)63-44(26(3)65)52(81)61-39(24-64)50(79)56-34(53(82)83)17-18-41(70)71/h5-16,25-26,33-39,43-44,64-68H,4,17-24,54H2,1-3H3,(H2,55,69)(H,56,79)(H,57,74)(H,58,76)(H,59,75)(H,60,80)(H,61,81)(H,62,78)(H,63,77)(H,70,71)(H,72,73)(H,82,83)/t25-,26+,33-,34-,35-,36-,37-,38-,39-,43-,44-/m0/s1
InChIKey
CQMXXPXMSRQDAP-UITMVPBYSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1166.4768 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1167.4841 337.3
[M+Na]+ 1189.4660 326.3
[M-H]- 1165.4695 347.5
[M+NH4]+ 1184.5106 336.7
[M+K]+ 1205.4400 326.0
[M+H-H2O]+ 1149.4741 308.5
[M+HCOO]- 1211.4750 335.1
[M+CH3COO]- 1225.4907 335.7
[M+Na-2H]- 1187.4515 380.3
[M]+ 1166.4763 358.5
[M]- 1166.4773 358.5
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.