CID 146684730

[admadda5]mc-hilr

Structural Information

Molecular Formula
C51H76N10O13
SMILES
CC[C@H](C)C[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(=O)C)/C)CCCN=C(N)N)C)C(=O)O
InChI
InChI=1S/C51H76N10O13/c1-11-27(2)25-39-48(69)60-42(50(72)73)31(6)44(65)57-37(18-15-23-54-51(52)53)47(68)56-36(20-19-28(3)24-29(4)40(74-34(9)62)26-35-16-13-12-14-17-35)30(5)43(64)58-38(49(70)71)21-22-41(63)61(10)33(8)46(67)55-32(7)45(66)59-39/h12-14,16-17,19-20,24,27,29-32,36-40,42H,8,11,15,18,21-23,25-26H2,1-7,9-10H3,(H,55,67)(H,56,68)(H,57,65)(H,58,64)(H,59,66)(H,60,69)(H,70,71)(H,72,73)(H4,52,53,54)/b20-19+,28-24+/t27-,29-,30-,31-,32+,36-,37-,38+,39-,40-,42+/m0/s1
InChIKey
SJPOBNMEGAYSAV-XZKVJARFSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-1,5,12,19-tetramethyl-8-[(2S)-2-methylbutyl]-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

1036.5593 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.5666 316.5
[M+Na]+ 1059.5485 314.7
[M-H]- 1035.5520 308.1
[M+NH4]+ 1054.5931 312.1
[M+K]+ 1075.5225 290.9
[M+H-H2O]+ 1019.5566 282.1
[M+HCOO]- 1081.5575 311.9
[M+CH3COO]- 1095.5732 313.8
[M+Na-2H]- 1057.5340 327.6
[M]+ 1036.5588 326.5
[M]- 1036.5598 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.