CID 155801671

[d-leu1,d-asp(3)]mc-hphr

Structural Information

Molecular Formula
C55H78N10O12
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CC(C)C)CCC2=CC=CC=C2)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C55H78N10O12/c1-32(2)28-43-52(72)61-41(24-22-37-16-11-9-12-17-37)51(71)64-44(54(75)76)31-46(66)59-40(20-15-27-58-55(56)57)50(70)60-39(23-21-33(3)29-34(4)45(77-8)30-38-18-13-10-14-19-38)35(5)48(68)62-42(53(73)74)25-26-47(67)65(7)36(6)49(69)63-43/h9-14,16-19,21,23,29,32,34-35,39-45H,6,15,20,22,24-28,30-31H2,1-5,7-8H3,(H,59,66)(H,60,70)(H,61,72)(H,62,68)(H,63,69)(H,64,71)(H,73,74)(H,75,76)(H4,56,57,58)/b23-21+,33-29+/t34-,35-,39-,40-,41-,42+,43+,44+,45-/m0/s1
InChIKey
BXORURFXTQUPSQ-IEPLTTJDSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,19-dimethyl-2-methylidene-5-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-8-(2-phenylethyl)-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

1070.5801 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1071.5874 317.7
[M+Na]+ 1093.5693 317.9
[M-H]- 1069.5728 309.3
[M+NH4]+ 1088.6139 314.0
[M+K]+ 1109.5433 293.8
[M+H-H2O]+ 1053.5774 281.9
[M+HCOO]- 1115.5783 313.8
[M+CH3COO]- 1129.5940 315.6
[M+Na-2H]- 1091.5548 328.7
[M]+ 1070.5796 331.6
[M]- 1070.5806 331.6
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.