CID 146683808

[d-leu1,ser7]mc-htyr

Structural Information

Molecular Formula
C55H80N10O14
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CC[C@@H](NC1=O)C(=O)O)CO)CC(C)C)CCC2=CC=C(C=C2)O)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C55H80N10O14/c1-30(2)26-42-51(73)62-40(22-18-35-16-19-37(67)20-17-35)50(72)65-46(54(77)78)34(6)48(70)61-39(14-11-25-58-55(56)57)49(71)60-38(21-15-31(3)27-32(4)44(79-7)28-36-12-9-8-10-13-36)33(5)47(69)63-41(53(75)76)23-24-45(68)59-43(29-66)52(74)64-42/h8-10,12-13,15-17,19-21,27,30,32-34,38-44,46,66-67H,11,14,18,22-26,28-29H2,1-7H3,(H,59,68)(H,60,71)(H,61,70)(H,62,73)(H,63,69)(H,64,74)(H,65,72)(H,75,76)(H,77,78)(H4,56,57,58)/b21-15+,31-27+/t32-,33-,34-,38-,39-,40-,41+,42+,43-,44-,46+/m0/s1
InChIKey
LPFSGSMIIHIZHU-HRPRKDRMSA-N
Compound name
(2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-12,19-dimethyl-5-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1104.5856 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1105.5929 316.3
[M+Na]+ 1127.5748 315.7
[M-H]- 1103.5783 307.9
[M+NH4]+ 1122.6194 312.2
[M+K]+ 1143.5488 293.4
[M+H-H2O]+ 1087.5829 281.0
[M+HCOO]- 1149.5838 312.0
[M+CH3COO]- 1163.5995 313.8
[M+Na-2H]- 1125.5603 328.1
[M]+ 1104.5851 326.5
[M]- 1104.5861 326.5
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.