CID 155802078

[d-leu1,admadda5]mc-lhar

Structural Information

Molecular Formula
C54H82N10O13
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)CCCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C
InChI
InChI=1S/C54H82N10O13/c1-29(2)25-41-50(71)62-42(26-30(3)4)51(72)63-45(53(75)76)34(8)47(68)59-39(19-15-16-24-57-54(55)56)49(70)58-38(21-20-31(5)27-32(6)43(77-36(10)65)28-37-17-13-12-14-18-37)33(7)46(67)60-40(52(73)74)22-23-44(66)64(11)35(9)48(69)61-41/h12-14,17-18,20-21,27,29-30,32-34,38-43,45H,9,15-16,19,22-26,28H2,1-8,10-11H3,(H,58,70)(H,59,68)(H,60,67)(H,61,69)(H,62,71)(H,63,72)(H,73,74)(H,75,76)(H4,55,56,57)/b21-20+,31-27+/t32-,33-,34-,38-,39-,40+,41+,42-,43-,45+/m0/s1
InChIKey
GZTFDRHWSWDGLX-COJYQKBUSA-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-[4-(diaminomethylideneamino)butyl]-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

1078.6063 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.6136 324.7
[M+Na]+ 1101.5955 322.8
[M-H]- 1077.5990 317.2
[M+NH4]+ 1096.6401 320.5
[M+K]+ 1117.5695 298.5
[M+H-H2O]+ 1061.6036 290.0
[M+HCOO]- 1123.6045 320.1
[M+CH3COO]- 1137.6202 321.7
[M+Na-2H]- 1099.5810 336.9
[M]+ 1078.6058 336.3
[M]- 1078.6068 336.3
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.