CID 16133652

Bu-4344v

Structural Information

Molecular Formula
C62H55ClN8O15
SMILES
CC1=C(C=C(C=C1)C2C(=O)NC(CC3=CC=C(C=C3)OC4=CC5=CC(=C4O)C6=CC7=C(C=C6)C(=CN7)CC(C(=O)NC(C(=O)NC5C(=O)N2)C8=CC(=CC(=C8)O)O)NC(=O)C(CC9=CC=C(C=C9)O)N)C(=O)NC(C1=CC(=C(C=C1)O)O)C(=O)O)Cl
InChI
InChI=1S/C62H55ClN8O15/c1-28-2-7-32(21-43(28)63)51-59(81)67-46(57(79)71-54(62(84)85)33-9-15-48(75)49(76)24-33)17-30-5-12-40(13-6-30)86-50-25-35-20-42(55(50)77)31-8-14-41-36(27-65-45(41)22-31)23-47(66-56(78)44(64)16-29-3-10-37(72)11-4-29)58(80)68-52(34-18-38(73)26-39(74)19-34)60(82)70-53(35)61(83)69-51/h2-15,18-22,24-27,44,46-47,51-54,65,72-77H,16-17,23,64H2,1H3,(H,66,78)(H,67,81)(H,68,80)(H,69,83)(H,70,82)(H,71,79)(H,84,85)
InChIKey
IJFGIXTVFCYAOQ-UHFFFAOYSA-N
Compound name
2-[[17-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-26-(3-chloro-4-methylphenyl)-20-(3,5-dihydroxyphenyl)-37-hydroxy-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(3,4-dihydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1186.3475 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1187.3548 286.5
[M+Na]+ 1209.3367 297.7
[M-H]- 1185.3402 284.9
[M+NH4]+ 1204.3813 289.3
[M+K]+ 1225.3107 280.8
[M+H-H2O]+ 1169.3448 270.1
[M+HCOO]- 1231.3457 289.8
[M+CH3COO]- 1245.3614 291.3
[M+Na-2H]- 1207.3222 291.0
[M]+ 1186.3470 308.5
[M]- 1186.3480 308.5
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.