CID 155802192

Mc-anar

Structural Information

Molecular Formula
C52H80N10O12
SMILES
CCCCCCC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N1)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CCCN=C(N)N)C)C(=O)O
InChI
InChI=1S/C52H80N10O12/c1-10-11-12-13-17-21-38-49(69)61-43(51(72)73)33(5)45(65)58-39(22-18-27-55-52(53)54)48(68)57-37(24-23-30(2)28-31(3)41(74-9)29-36-19-15-14-16-20-36)32(4)44(64)60-40(50(70)71)25-26-42(63)62(8)35(7)47(67)56-34(6)46(66)59-38/h14-16,19-20,23-24,28,31-34,37-41,43H,7,10-13,17-18,21-22,25-27,29H2,1-6,8-9H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,53,54,55)/b24-23+,30-28+/t31-,32-,33-,34+,37-,38-,39-,40+,41-,43+/m0/s1
InChIKey
MKFNFTJHXRTWHG-LFTVSPSXSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-heptyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-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

1036.5957 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.6030 318.4
[M+Na]+ 1059.5849 317.5
[M-H]- 1035.5884 308.2
[M+NH4]+ 1054.6295 313.7
[M+K]+ 1075.5589 293.7
[M+H-H2O]+ 1019.5930 284.3
[M+HCOO]- 1081.5939 313.6
[M+CH3COO]- 1095.6096 315.4
[M+Na-2H]- 1057.5704 328.2
[M]+ 1036.5952 326.4
[M]- 1036.5962 326.4
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.