CID 155801642

[d-leu1,admadda5]mc-lr

Structural Information

Molecular Formula
C53H80N10O13
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(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CC(C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C
InChI
InChI=1S/C53H80N10O13/c1-28(2)24-40-49(70)61-41(25-29(3)4)50(71)62-44(52(74)75)33(8)46(67)58-38(18-15-23-56-53(54)55)48(69)57-37(20-19-30(5)26-31(6)42(76-35(10)64)27-36-16-13-12-14-17-36)32(7)45(66)59-39(51(72)73)21-22-43(65)63(11)34(9)47(68)60-40/h12-14,16-17,19-20,26,28-29,31-33,37-42,44H,9,15,18,21-25,27H2,1-8,10-11H3,(H,57,69)(H,58,67)(H,59,66)(H,60,68)(H,61,70)(H,62,71)(H,72,73)(H,74,75)(H4,54,55,56)/b20-19+,30-26+/t31-,32-,33-,37-,38-,39+,40+,41-,42-,44+/m0/s1
InChIKey
AZENLJLWZGXBHX-IPELLMHFSA-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]-1,12,19-trimethyl-2-methylidene-5,8-bis(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

1064.5906 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1065.5979 322.2
[M+Na]+ 1087.5798 320.3
[M-H]- 1063.5833 314.7
[M+NH4]+ 1082.6244 318.0
[M+K]+ 1103.5538 296.1
[M+H-H2O]+ 1047.5879 287.5
[M+HCOO]- 1109.5888 317.6
[M+CH3COO]- 1123.6045 319.4
[M+Na-2H]- 1085.5653 334.3
[M]+ 1064.5901 333.8
[M]- 1064.5911 333.8
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.