CID 493666

(2s)-n-[(11s,19s,26r)-7,22-bis(hydroxyethyl)-26-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,20,23-hexaoxo-19-({4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carbonylamino)-3,6,9,15,21,24-hexaazatricyclo[22.3.0.0<9,13>]heptacos-11-yl]-2-amino-3-hydroxypropanamide

Structural Information

Molecular Formula
C60H77N9O14
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5C[C@@H](CN5C(=O)C(NC(=O)C(NC(=O)C6C[C@H](CN6C(=O)C(NC4=O)C(C)O)O)CCC7=CC=C(C=C7)O)C(C)O)NC(=O)[C@H](CO)N
InChI
InChI=1S/C60H77N9O14/c1-4-5-6-28-83-45-24-20-40(21-25-45)38-14-12-37(13-15-38)39-16-18-41(19-17-39)53(75)64-47-8-7-27-62-57(79)49-29-42(63-54(76)46(61)33-70)31-68(49)59(81)51(34(2)71)67-56(78)48(26-11-36-9-22-43(73)23-10-36)65-58(80)50-30-44(74)32-69(50)60(82)52(35(3)72)66-55(47)77/h9-10,12-25,34-35,42,44,46-52,70-74H,4-8,11,26-33,61H2,1-3H3,(H,62,79)(H,63,76)(H,64,75)(H,65,80)(H,66,77)(H,67,78)/t34?,35?,42-,44+,46-,47-,48?,49?,50?,51?,52?/m0/s1
InChIKey
HYNVMCTXGFWVKX-LHDJRKMSSA-N
Compound name
N-[(11R,18S,26S)-26-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1147.559 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1148.5663 311.4
[M+Na]+ 1170.5482 316.5
[M-H]- 1146.5517 306.6
[M+NH4]+ 1165.5928 310.9
[M+K]+ 1186.5222 302.4
[M+H-H2O]+ 1130.5563 278.9
[M+HCOO]- 1192.5572 310.6
[M+CH3COO]- 1206.5729 312.4
[M+Na-2H]- 1168.5337 320.1
[M]+ 1147.5585 330.8
[M]- 1147.5595 330.8
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.